CAS 486460-23-5

Chemistry

Chemistry

Also known as: 486460-23-5, (r)-tert-butyl (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-yl)carbamate, C2vch5a4vg, Tert-butyl n-[(2r)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate, 1,1-dimethylethyl n-((1r)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)carbamate, Carbamic acid, n-((1r)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)-, 1,1-dimethylethyl ester

Molecular Formula

C₂₁H₂₃F₆N₅O₃

Molecular Weight

507.4 g/mol

InChI Key

RHCVXZBZEKGRQP-GFCCVEGCSA-N

FDA UNII

C2VCH5A4VG

1 2D Structure

CAS 486460-23-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C21H23F6N5O3/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27/h7,9,12H,4-6,8,10H2,1-3H3,(H,28,34)/t12-/m1/s1

2.1.3 InChI Key

RHCVXZBZEKGRQP-GFCCVEGCSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2

2.2 Other Identifiers

2.2.1 UNII

C2VCH5A4VG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 486460-23-5

2. (r)-tert-butyl (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-yl)carbamate

3. C2vch5a4vg

4. Tert-butyl N-[(2r)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

5. 1,1-dimethylethyl N-((1r)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)carbamate

6. Carbamic Acid, N-((1r)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)-, 1,1-dimethylethyl Ester

7. Sitagliptin N-boc Impurity

8. Unii-c2vch5a4vg

9. Schembl1509255

10. Dtxsid20676589

11. As-82947

12. J3.498.939g

13. E84193

14. (r)-tert-butyl(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-yl)carbamate

15. (r)-tert-butyl4-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-yl-carbamate

16. 7-[(3r)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)-butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

17. 7-[(3r)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

18. 7-[(3r)-3-[n-(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)-butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

19. 7-[(3r)-3-[n-(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoro-methyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

20. Tert-butyl (r)-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-1-(2,4,5-trifluorophenyl)-4-oxobutan-2-yl-carbamate

21. Tert-butyl [(2r)-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-yl]carbamate

2.4 Create Date

2010-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃F₆N₅O₃
Molecular Weight	507.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	507.17050859 g/mol
Monoisotopic Mass	507.17050859 g/mol
Topological Polar Surface Area	89.4 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	767
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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