3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile

C87H78F5N23O6 — CID 161180488

About 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile

3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile (PubChem CID 161180488) has the molecular formula C87H78F5N23O6 and a molecular weight of 1636.73 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile
• PubChem CID: 161180488
• Molecular Formula: C87H78F5N23O6
• Molecular Weight: 1636.73 g/mol
• Exact Mass: 1635.64
• IUPAC Name: 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile
• SMILES: CC(C)n1ccc(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.N#C[C@H]1CCCCC[C@H]1c1cc(-c2ncc(N3CCC(F)(F)CC3)[nH]2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(C(=O)N3CCCC3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)CC3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/C23H26F2N6O.C22H17FN6O2.C22H19FN6O2.C20H16FN5O/c24-23(25)6-8-31(9-7-23)19-13-27-21(30-19)16-10-17(29-18-12-28-22(32)20(16)18)15-5-3-1-2-4-14(15)11-26;23-14-5-3-4-13(11-24)19(14)16-10-18(20-17(26-16)12-25-21(20)30)29-9-6-15(27-29)22(31)28-7-1-2-8-28;23-15-3-1-2-13(11-24)20(15)16-10-18(21-17(26-16)12-25-22(21)31)29-9-6-19(27-29)28-7-4-14(30)5-8-28;1-11(2)26-7-6-15(25-26)13-8-16(24-17-10-23-20(27)19(13)17)18-12(9-22)4-3-5-14(18)21/h10,13-15H,1-9,12H2,(H,27,30)(H,28,32);3-6,9-10H,1-2,7-8,12H2,(H,25,30);1-3,6,9-10,14,30H,4-5,7-8,12H2,(H,25,31);3-8,11H,10H2,1-2H3,(H,23,27)/t14-,15-;;;/m1.../s1
• InChIKey: USJOYZPSWZTNAN-OLVQSPPGSA-N
• XLogP: 12.16
• TPSA: 392.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.73
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile?

The IUPAC name of 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile (CID 161180488) is 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile.

What is the SMILES notation for 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile?

The canonical SMILES for 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile is CC(C)n1ccc(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.N#C[C@H]1CCCCC[C@H]1c1cc(-c2ncc(N3CCC(F)(F)CC3)[nH]2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(C(=O)N3CCCC3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)CC3)n2)c2c(n1)CNC2=O.

What is the InChIKey of 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile?

The InChIKey is USJOYZPSWZTNAN-OLVQSPPGSA-N. The full InChI is InChI=1S/C23H26F2N6O.C22H17FN6O2.C22H19FN6O2.C20H16FN5O/c24-23(25)6-8-31(9-7-23)19-13-27-21(30-19)16-10-17(29-18-12-28-22(32)20(16)18)15-5-3-1-2-4-14(15)11-26;23-14-5-3-4-13(11-24)19(14)16-10-18(20-17(26-16)12-25-21(20)30)29-9-6-15(27-29)22(31)28-7-1-2-8-28;23-15-3-1-2-13(11-24)20(15)16-10-18(21-17(26-16)12-25-22(21)31)29-9-6-19(27-29)28-7-4-14(30)5-8-28;1-11(2)26-7-6-15(25-26)13-8-16(24-17-10-23-20(27)19(13)17)18-12(9-22)4-3-5-14(18)21/h10,13-15H,1-9,12H2,(H,27,30)(H,28,32);3-6,9-10H,1-2,7-8,12H2,(H,25,30);1-3,6,9-10,14,30H,4-5,7-8,12H2,(H,25,31);3-8,11H,10H2,1-2H3,(H,23,27)/t14-,15-;;;/m1.../s1.

What are the key properties of 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile?

3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile has a molecular weight of 1636.73 g/mol, XLogP of 12.16, 12 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;trans-(1S,2R)-2-[4-[5-(4,4-difluoropiperidin-1-yl)-1H-imidazol-2-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 161180488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).