2-({6-[(3R)-3-AMINOPIPERIDIN-1-YL]-3-METHYL-2,4-DIOXOPYRIMIDIN-1-YL}METHYL)-4-FLUOROBENZONITRILE; SUCCINIC ACID

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CHEMISTRY

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1 Suppliers, 1 End Use APIs, 13 Related Intermediates

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1 End Use APIs
13 Related Intermediates

Chemistry

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Also known as: 1029877-94-8, Trelagliptin (succinate), Syr-472, Zafatek, Syr111472 succinate, Syr 111472 succinate

Molecular Formula

C₂₂H₂₆FN₅O₆

Molecular Weight

475.5 g/mol

InChI Key

OGCNTTUPLQTBJI-XFULWGLBSA-N

FDA UNII

4118932Z90

1 2D Structure

2-({6-[(3R)-3-Aminopiperidin-1-Yl]-3-Methyl-2,4-Dioxopyrimidin-1-Yl}Methyl)-4-Fluorobenzonitrile; Succinic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile;butanedioic acid

2.1.2 InChI

InChI=1S/C18H20FN5O2.C4H6O4/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;5-3(6)1-2-4(7)8/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;1-2H2,(H,5,6)(H,7,8)/t15-;/m1./s1

2.1.3 InChI Key

OGCNTTUPLQTBJI-XFULWGLBSA-N

2.1.4 Canonical SMILES

CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCCC(C3)N.C(CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N.C(CC(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

4118932Z90

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Syr-472

2. Trelagliptin

2.3.2 Depositor-Supplied Synonyms

1. 1029877-94-8

2. Trelagliptin (succinate)

3. Syr-472

4. Zafatek

5. Syr111472 Succinate

6. Syr 111472 Succinate

7. Trelagliptin Succinate [usan]

8. Syr-472 Succinate

9. Syr 472

10. (r)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl)-4-fluorobenzonitrile Succinate

11. Syr-111472 Succinate

12. 2-[[6-[(3r)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile;butanedioic Acid

13. Butanedioic Acid, Compd. With 2-((6-((3r)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl)-4-fluorobenzonitrile (1:1)

14. 4118932z90

15. Syr472

16. Mfcd22665720

17. Zafatek (tn)

18. Unii-4118932z90

19. Schembl878010

20. Chembl2105754

21. Dtxsid00145602

22. Ex-a378

23. Trelagliptin Succinate [mi]

24. Trelagliptin Succinate (jan/usan)

25. Trelagliptin Succinate [jan]

26. Hy-15408a

27. Akos025402003

28. Ccg-269496

29. Cs-1042

30. Trelagliptin Succinate [who-dd]

31. Ac-28020

32. As-10248

33. S5063

34. D10179

35. F20669

36. Trelagliptin Succinate(syr 111472 Succinate)

37. A852132

38. Q27258374

39. (r)-2-[[6-(3-amino-1-piperidyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-1-pyrimidinyl]methyl]-4-fluorobenzonitrile

2.4 Create Date

2009-09-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆FN₅O₆
Molecular Weight	475.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	475.18671173 g/mol
Monoisotopic Mass	475.18671173 g/mol
Topological Polar Surface Area	168 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	750
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	2