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Also known as: 865759-25-7, Syr-472, Trelagliptin(syr-472), Trelagliptin [usan], Q836owg55h, Chembl1650443

Molecular Formula

C₁₈H₂₀FN₅O₂

Molecular Weight

357.4 g/mol

InChI Key

IWYJYHUNXVAVAA-OAHLLOKOSA-N

FDA UNII

Q836OWG55H

Trelagliptin is under investigation in clinical trial NCT03555591 (Specified Drug-Use Survey of Trelagliptin Tablets "Survey on Long-term Use in Patients With Type 2 Diabetes Mellitus").

1 2D Structure

Trelagliptin

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

2.1.2 InChI

InChI=1S/C18H20FN5O2/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/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1

2.1.3 InChI Key

IWYJYHUNXVAVAA-OAHLLOKOSA-N

2.1.4 Canonical SMILES

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

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

2.2 Other Identifiers

2.2.1 UNII

Q836OWG55H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Syr-472

2. Trelagliptin Succinate

2.3.2 Depositor-Supplied Synonyms

1. 865759-25-7

2. Syr-472

3. Trelagliptin(syr-472)

4. Trelagliptin [usan]

5. Q836owg55h

6. Chembl1650443

7. 865759-25-7 (free Base)

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

9. Trelagliptin (usan)

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

11. 2-[[6-[(3r)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

12. Trelagliptin [usan:inn]

13. Unii-q836owg55h

14. Trelagliptin(syr472)

15. Trelagliptin [mi]

16. Trelagliptin [inn]

17. Schembl175726

18. Trelagliptin [who-dd]

19. Dtxsid00235678

20. Ex-a470

21. Chebi:134715

22. Bdbm50335784

23. Mfcd22572746

24. Nsc802901

25. S7513

26. Zinc34505198

27. Akos026674097

28. Ccg-268122

29. Cs-1041

30. Db15323

31. Nsc-802901

32. Ncgc00378845-01

33. Ac-30279

34. As-75009

35. Hy-15408

36. A3889

37. D10178

38. A855303

39. Q27287099

40. 2-((6-((3r)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)- Yl)methyl)-4-fluorobenzonitrile

41. 2-((6-((3r)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl)-4-fluorobenzonitrile

42. 2-({6-[(3r)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)-4-fluorobenzonitrile

43. 2-[[6-[(3~{r})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni

44. 2-[[6-[(3~{r})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarbonitrile

45. 2-[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-ylmethyl]-4-fluorobenzonitrile

46. 6rl

47. Benzonitrile, 2-((6-((3r)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)- Pyrimidinyl)methyl)-4-fluoro-

48. Benzonitrile, 2-((6-((3r)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl)-4-fluoro-

2.4 Create Date

2007-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀FN₅O₂
Molecular Weight	357.4 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	357.16010306 g/mol
Monoisotopic Mass	357.16010306 g/mol
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	657
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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