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    4CH-018336

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    4CH-018336
    Also known as: 764667-65-4, (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, 1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione, Sitagliptin keto amide, Sitagliptin impurity 13, Czz5uj9mj6
    Molecular Formula
    C16H12F6N4O2
    Molecular Weight
    406.28  g/mol
    InChI Key
    QAEDTLFWHIEVPK-UHFFFAOYSA-N
    FDA UNII
    CZZ5UJ9MJ6
    1 2D Structure

    4CH-018336

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
    2.1.2 InChI
    InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
    2.1.3 InChI Key
    QAEDTLFWHIEVPK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(=O)CC3=CC(=C(C=C3F)F)F
    2.2 Other Identifiers
    2.2.1 UNII
    CZZ5UJ9MJ6
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 764667-65-4

    2. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

    3. 1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

    4. Sitagliptin Keto Amide

    5. Sitagliptin Impurity 13

    6. Czz5uj9mj6

    7. Mfcd11111443

    8. 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione

    9. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

    10. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorop

    11. 1,3-butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-

    12. 1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

    13. 1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

    14. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

    15. Rac-sitagliptin 3-ketone

    16. (2z)-4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl)-1-(2,4,5-trifluorophenyl)butan-2-one

    17. 1,3-butanedione, 1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)-

    18. 1-(3-(trifluoromethyl)-5,6-dihydro-(1,2,4)triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

    19. Cid 9887588

    20. Sitagliptin Impurity 42

    21. Unii-czz5uj9mj6

    22. Ec 619-997-4

    23. Prositagliptin Ketone

    24. Schembl214373

    25. Sitagliptin Ketoamide Impurity

    26. Dtxsid50432418

    27. Bcp22636

    28. Zinc22065541

    29. Akos015918077

    30. Sitagliptin Keto Amide Impurity

    31. Bcp9000168

    32. Ac-22606

    33. Ds-13885

    34. Sy005503

    35. Db-075134

    36. Am20090689

    37. Cs-0165427

    38. Ft-0673406

    39. F20432

    40. 667o654

    41. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]

    42. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

    43. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine -7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

    44. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one?

    45. 1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione? (sitagliptin Impurity Pound(c)

    46. 3-(trifluoromethyl)-7-[1,3-dioxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

    47. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

    48. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluoroph

    49. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

    50. 7-(1,3-dioxo-4-(2,4,5-trifluorophenyl)-butyl)-3-trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

    51. 7-(1,3-dioxo-4-(2,4,5-trifluorophenyl)butyl)-3-trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo(4,3-a)pyrazine

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 406.28 g/mol
    Molecular Formula C16H12F6N4O2
    XLogP31.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count4
    Exact Mass406.08644461 g/mol
    Monoisotopic Mass406.08644461 g/mol
    Topological Polar Surface Area68.1 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity606
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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      Sitagliptin keto amide

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      Sitagliptin Phosphate
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