CAS 767340-03-4

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Also known as: 767340-03-4, (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)but-2-en-2-amine, 847445-81-2, 3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one, Sitagliptin enamine, (z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Molecular Formula

C₁₆H₁₃F₆N₅O

Molecular Weight

405.30 g/mol

InChI Key

RLSFDUAUKXKPCZ-UITAMQMPSA-N

FDA UNII

DC8PXU74K8

1 2D Structure

CAS 767340-03-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

2.1.2 InChI

InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2/b9-5-

2.1.3 InChI Key

RLSFDUAUKXKPCZ-UITAMQMPSA-N

2.1.4 Canonical SMILES

C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C=C(CC3=CC(=C(C=C3F)F)F)N

2.1.5 Isomeric SMILES

C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)/C=C(/CC3=CC(=C(C=C3F)F)F)\N

2.2 Other Identifiers

2.2.1 UNII

DC8PXU74K8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 767340-03-4

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)but-2-en-2-amine

3. 847445-81-2

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

5. Sitagliptin Enamine

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

7. Sitagliptin Enamine Impurity

8. Dc8pxu74k8

9. (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)but-2-en-2-amine

10. (2z)-3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one

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

12. (z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

13. (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)but-2-en-2-amine

14. (2z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

15. (2z)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

16. (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)but-2-en-2

17. 2-buten-1-one, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-, (2z)-

18. (2z)-3-amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)-2-buten-1-one

19. (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)but-2-en-2-amine

20. 2-buten-1-one, 3-amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)-, (2z)-

21. Ironsaccharate

22. Sitagliptin Impurity 34

23. Unii-dc8pxu74k8

24. Ec 616-378-0

25. Schembl1136099

26. Schembl1136102

27. Dtxsid301103416

28. Bcp12221

29. Bbl032147

30. Mfcd12031551

31. Stl373058

32. Akos015918104

33. Zinc100019056

34. Ds-13428

35. Am20090688

36. Cs-0155224

37. 340o034

38. A855356

39. A864024

40. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]

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

42. (2z)-4-oxo-4-[3-(trifluorome)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluoroph)but-2-en-2-amine

43. (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)but-2-en-2-amine

44. (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)but-2-en-2-amine

45. (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)but-2-en-2-amine

46. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

47. (2z)4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

48. (z)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine-7-yl]-3-amino-4-(2,4,5-trifluorophenyl)-2-butene-1-one

49. 1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine-7-yl]-3-amino-4-(2,4,5-trifluorophenyl)-2-butene-1-one

2.4 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₃F₆N₅O
Molecular Weight	405.30 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	405.10242903 g/mol
Monoisotopic Mass	405.10242903 g/mol
Topological Polar Surface Area	77 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	617
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1