Omarigliptin

Synopsis, Chemistry

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Also known as: 1226781-44-7, Mk-3102, Mk3102, (2r,3s,5r)-2-(2,5-difluorophenyl)-5-(2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(2h,4h,6h)-yl)tetrahydro-2h-pyran-3-amine, Cvp59q4je1, Unii-cvp59q4je1

Molecular Formula

C₁₇H₂₀F₂N₄O₃S

Molecular Weight

398.4 g/mol

InChI Key

MKMPWKUAHLTIBJ-ISTRZQFTSA-N

FDA UNII

CVP59Q4JE1

Omarigliptin has been used in trials studying the treatment of Type 2 Diabetes Mellitus and Chronic Renal Insufficiency.

1 2D Structure

Omarigliptin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine

2.1.2 InChI

InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1

2.1.3 InChI Key

MKMPWKUAHLTIBJ-ISTRZQFTSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)N1C=C2CN(CC2=N1)C3CC(C(OC3)C4=C(C=CC(=C4)F)F)N

2.1.5 Isomeric SMILES

CS(=O)(=O)N1C=C2CN(CC2=N1)[C@@H]3C[C@@H]([C@H](OC3)C4=C(C=CC(=C4)F)F)N

2.2 Other Identifiers

2.2.1 UNII

CVP59Q4JE1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(2,5-difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo(3,4-c)pyrazol-5(4h)-yl)tetrahydro-2h-pyran-3-amine

2. Mk-3102

2.3.2 Depositor-Supplied Synonyms

1. 1226781-44-7

2. Mk-3102

3. Mk3102

4. (2r,3s,5r)-2-(2,5-difluorophenyl)-5-(2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(2h,4h,6h)-yl)tetrahydro-2h-pyran-3-amine

5. Cvp59q4je1

6. Unii-cvp59q4je1

7. (2r,3s,5r)-2-(2,5-difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4h)-yl)tetrahydro-2h-pyran-3-amine

8. (2r,3s,5r)-2-(2,5-difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4h)-yl]tetrahydro-2h-pyran-3-amine

9. 2h-pyran-3-amine, 2-(2,5-difluorophenyl)-5-(2,6-dihydro-2-(methylsulfonyl)pyrrolo(3,4-c)pyrazol-5(4h)-yl)tetrahydro-,(2r,3s,5r)-

10. (2r,3s,5r)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine

11. Omarigliptin [usan]

12. Omarigliptin [usan:inn]

13. Omarigliptin [mi]

14. Omarigliptin [inn]

15. Omarigliptin [jan]

16. Omarigliptin (mk-3102)

17. Omarigliptin [who-dd]

18. Schembl827590

19. Ambz0104

20. Gtpl8402

21. Omarigliptin (jan/usan/inn)

22. Chembl2105762

23. Dtxsid70153678

24. Ex-a395

25. Chebi:134735

26. Bdbm50003020

27. Mfcd22573261

28. Nsc802900

29. S8565

30. Zinc84758480

31. Akos025289528

32. Am85511

33. Ccg-268634

34. Cs-3948

35. Db11992

36. Ds-7574

37. Nsc-802900

38. Pb39113

39. Ncgc00480770-01

40. (2r,3s,5r)-2-(2,5-difluorophenyl)-5-(2-(methanesulfonyl)-2,6-dihydropyrrolo(3,4- C)pyrazol-5(4h)-yl)oxan-3-amine

41. (2r,3s,5r)-2-(2,5-difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo(3,4- C)pyrazol-5(4h)-yl)tetrahydro-2h-pyran-3-amine

42. 2h-pyran-3-amine, 2-(2,5-difluorophenyl)-5-(2,6-dihydro-2-(methylsulfonyl)pyrrolo(3,4- C)pyrazol-5(4h)-yl)tetrahydro-, (2r,3s,5r)-

43. Ac-28992

44. Hy-15981

45. D10317

46. L10002

47. J-690074

48. Q21098979

49. (2r,3s,5r)-2-(2,5-difluorophenyl)-5[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4h)-yl]tetrahydro-2h-pyran-3-amine

50. 2h-pyran-3-amine, 2-(2,5-difluorophenyl)-5-[2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(4h)-yl]tetrahydro-, (2r,3s,5r)-

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₀F₂N₄O₃S
Molecular Weight	398.4 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	398.12241801 g/mol
Monoisotopic Mass	398.12241801 g/mol
Topological Polar Surface Area	98.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	649
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1