2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C67H58F6N20O7S — CID 159769890

About 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 159769890) has the molecular formula C67H58F6N20O7S and a molecular weight of 1401.39 g/mol. Its IUPAC name is 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 159769890
• Molecular Formula: C67H58F6N20O7S
• Molecular Weight: 1401.39 g/mol
• Exact Mass: 1400.44
• IUPAC Name: 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: CS(=O)(=O)NC1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@](N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCOCC(O)C3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/C23H19F4N7O.C22H20FN7O3S.C22H19FN6O3/c24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(31-15)11-30-21(20)35)34-8-5-18(32-34)33-7-2-6-22(29,12-33)23(25,26)27;1-34(32,33)28-14-5-7-29(12-14)19-6-8-30(27-19)18-9-16(26-17-11-25-22(31)21(17)18)20-13(10-24)3-2-4-15(20)23;23-15-3-1-2-13(9-24)20(15)16-8-18(21-17(26-16)10-25-22(21)31)29-5-4-19(27-29)28-6-7-32-12-14(30)11-28/h1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);2-4,6,8-9,14,28H,5,7,11-12H2,1H3,(H,25,31);1-5,8,14,30H,6-7,10-12H2,(H,25,31)/t22-;;/m1../s1
• InChIKey: NFZBQYHPXRCJMI-GJICFQLNSA-N
• XLogP: 5.75
• TPSA: 362.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1401.39
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The IUPAC name of 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 159769890) is 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

What is the SMILES notation for 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The canonical SMILES for 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CS(=O)(=O)NC1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@](N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCOCC(O)C3)n2)c2c(n1)CNC2=O.

What is the InChIKey of 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The InChIKey is NFZBQYHPXRCJMI-GJICFQLNSA-N. The full InChI is InChI=1S/C23H19F4N7O.C22H20FN7O3S.C22H19FN6O3/c24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(31-15)11-30-21(20)35)34-8-5-18(32-34)33-7-2-6-22(29,12-33)23(25,26)27;1-34(32,33)28-14-5-7-29(12-14)19-6-8-30(27-19)18-9-16(26-17-11-25-22(31)21(17)18)20-13(10-24)3-2-4-15(20)23;23-15-3-1-2-13(9-24)20(15)16-8-18(21-17(26-16)10-25-22(21)31)29-5-4-19(27-29)28-6-7-32-12-14(30)11-28/h1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);2-4,6,8-9,14,28H,5,7,11-12H2,1H3,(H,25,31);1-5,8,14,30H,6-7,10-12H2,(H,25,31)/t22-;;/m1../s1.

What are the key properties of 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1401.39 g/mol, XLogP of 5.75, 11 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide;3-fluoro-2-[4-[3-(6-hydroxy-1,4-oxazepan-4-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 159769890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).