2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C86H71F7N26O5 — CID 157194430

About 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 157194430) has the molecular formula C86H71F7N26O5 and a molecular weight of 1681.68 g/mol. Its IUPAC name is 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 157194430
• Molecular Formula: C86H71F7N26O5
• Molecular Weight: 1681.68 g/mol
• Exact Mass: 1680.60
• IUPAC Name: 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(F)c1-c1cc(-n2cc3c(n2)NCCC3)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@@H](N)C3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/C23H19F4N7O.C22H20FN7O.C21H17FN6O2.C20H15FN6O/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;23-15-5-1-3-13(10-24)20(15)16-9-18(21-17(27-16)11-26-22(21)31)30-8-6-19(28-30)29-7-2-4-14(25)12-29;22-14-3-1-2-12(9-23)19(14)15-8-17(20-16(25-15)10-24-21(20)30)28-7-5-18(26-28)27-6-4-13(29)11-27;21-13-5-1-3-11(8-22)17(13)14-7-16(18-15(25-14)9-24-20(18)28)27-10-12-4-2-6-23-19(12)26-27/h1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);1,3,5-6,8-9,14H,2,4,7,11-12,25H2,(H,26,31);1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30);1,3,5,7,10H,2,4,6,9H2,(H,23,26)(H,24,28)/t;14-;;/m.1../s1
• InChIKey: AQBROGHNABPMSV-BHHCLOTLSA-N
• XLogP: 9.47
• TPSA: 428.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.68
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The IUPAC name of 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 157194430) is 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

What is the SMILES notation for 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The canonical SMILES for 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2cc3c(n2)NCCC3)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@@H](N)C3)n2)c2c(n1)CNC2=O.

What is the InChIKey of 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The InChIKey is AQBROGHNABPMSV-BHHCLOTLSA-N. The full InChI is InChI=1S/C23H19F4N7O.C22H20FN7O.C21H17FN6O2.C20H15FN6O/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;23-15-5-1-3-13(10-24)20(15)16-9-18(21-17(27-16)11-26-22(21)31)30-8-6-19(28-30)29-7-2-4-14(25)12-29;22-14-3-1-2-12(9-23)19(14)15-8-17(20-16(25-15)10-24-21(20)30)28-7-5-18(26-28)27-6-4-13(29)11-27;21-13-5-1-3-11(8-22)17(13)14-7-16(18-15(25-14)9-24-20(18)28)27-10-12-4-2-6-23-19(12)26-27/h1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);1,3,5-6,8-9,14H,2,4,7,11-12,25H2,(H,26,31);1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30);1,3,5,7,10H,2,4,6,9H2,(H,23,26)(H,24,28)/t;14-;;/m.1../s1.

What are the key properties of 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1681.68 g/mol, XLogP of 9.47, 11 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 157194430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).