CAS 764667-65-4

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1 Intermediates

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Chemistry

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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

CAS 764667-65-4

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 Formula	C₁₆H₁₂F₆N₄O₂
Molecular Weight	406.28 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	406.08644461 g/mol
Monoisotopic Mass	406.08644461 g/mol
Topological Polar Surface Area	68.1 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	606
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1