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Chemistry

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Also known as: Pf-06882961, 2230198-02-2, Danuglipron [usan], Dn9iui24gp, (s)-2-((4-(6-((4-cyano-2-fluorobenzyl)oxy)pyridin-2-yl)piperidin-1-yl)methyl)-1-(oxetan-2-ylmethyl)-1h-benzo[d]imidazole-6-carboxylic acid, 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2s)-oxetan-2-yl]methyl}-1h-benzimidazole-6-carboxylic acid

Molecular Formula

C₃₁H₃₀FN₅O₄

Molecular Weight

555.6 g/mol

InChI Key

HYBAKUMPISVZQP-DEOSSOPVSA-N

FDA UNII

DN9IUI24GP

PF-06882961 is under investigation in clinical trial NCT03985293 (A 16 Week Study to Evaluate the Efficacy and Safety of PF-06882961 in Adults With Type 2 Diabetes Mellitus).

1 2D Structure

Danuglipron

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2.1.2 InChI

InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1

2.1.3 InChI Key

HYBAKUMPISVZQP-DEOSSOPVSA-N

2.1.4 Canonical SMILES

C1CN(CCC1C2=NC(=CC=C2)OCC3=C(C=C(C=C3)C#N)F)CC4=NC5=C(N4CC6CCO6)C=C(C=C5)C(=O)O

2.1.5 Isomeric SMILES

C1CO[C@@H]1CN2C3=C(C=CC(=C3)C(=O)O)N=C2CN4CCC(CC4)C5=NC(=CC=C5)OCC6=C(C=C(C=C6)C#N)F

2.2 Other Identifiers

2.2.1 UNII

DN9IUI24GP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pf-06882961

2. 2230198-02-2

3. Danuglipron [usan]

4. Dn9iui24gp

5. (s)-2-((4-(6-((4-cyano-2-fluorobenzyl)oxy)pyridin-2-yl)piperidin-1-yl)methyl)-1-(oxetan-2-ylmethyl)-1h-benzo[d]imidazole-6-carboxylic Acid

6. 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2s)-oxetan-2-yl]methyl}-1h-benzimidazole-6-carboxylic Acid

7. 1h-benzimidazole-6-carboxylic Acid, 2-((4-(6-((4-cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2s)-2-oxetanylmethyl)-

8. Uk4

9. Danuglipron [who-dd]

10. Unii-dn9iui24gp

11. Danuglipron [inn]

12. Chembl4518483

13. Schembl20266351

14. Gtpl12064

15. Bdbm349662

16. Dtxsid601101457

17. Ex-a3607

18. Mfcd32661373

19. S9851

20. Who 11630

21. Akos040734445

22. As-0827

23. Us10208019, Example 1a-09

24. Us10208019, Example 4a-01

25. Ac-31472

26. Pf6882961

27. Pf06882961

28. Q63141738

29. 2-((4-(6-((4-cyano-2-fluorobenzyl)oxy)pyridin-2-yl)piperidin-1-yl)methyl)-1-((2s)-oxetan-2- Ylmethyl)-1h-benzimidazole-6-carboxylic Acid

30. 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2s)-oxetan-2-yl]methyl}-1h-1,3-benzodiazole-6-carboxylic Acid

31. 2-[[4-[6-[(4-cyano-2-fluoro-phenyl)methoxy]-2-pyridyl]-1-piperidyl]methyl]-3-[[(2s)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic Acid

32. 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2s)-2-oxetanylmethyl]-1h-benzimidazole-6-carboxylic Acid

33. 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[[(2s)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic Acid

34. 2-{[4-(6-{[(4-cyano-2-fluorophenyl)(methyl-d2)]oxy}pyridin-2-yl)piperidin-1-yl]methyl}-1-[(2s)-oxetan-2-ylmethyl]-1h-benzimidazole-6-carboxylic Acid

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₀FN₅O₄
Molecular Weight	555.6 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	114
Heavy Atom Count	41
Formal Charge	0
Complexity	941
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