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

C85H67F7N24O7 — CID 159139696

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

3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 159139696) has the molecular formula C85H67F7N24O7 and a molecular weight of 1669.62 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 159139696
• Molecular Formula: C85H67F7N24O7
• Molecular Weight: 1669.62 g/mol
• Exact Mass: 1668.55
• IUPAC Name: 3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(F)c1-c1cc(-n2cc3c(n2)CCCN3)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(O)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@@H](O)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@H](O)C3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/C23H18F4N6O2.2C21H17FN6O2.C20H15FN6O/c24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(30-15)11-29-21(20)34)33-8-5-18(31-33)32-7-2-6-22(35,12-32)23(25,26)27;2*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;21-12-4-1-3-11(8-22)18(12)14-7-17(19-15(25-14)9-24-20(19)28)27-10-16-13(26-27)5-2-6-23-16/h1,3-5,8-9,35H,2,6-7,11-12H2,(H,29,34);2*1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30);1,3-4,7,10,23H,2,5-6,9H2,(H,24,28)/t;2*13-;/m.10./s1
• InChIKey: KHYDOOMUQSYFJP-CAIDWRKBSA-N
• XLogP: 9.15
• TPSA: 416.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1669.62
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 159139696) is 3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

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

The canonical SMILES for 3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2cc3c(n2)CCCN3)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(O)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@@H](O)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@H](O)C3)n2)c2c(n1)CNC2=O.

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

The InChIKey is KHYDOOMUQSYFJP-CAIDWRKBSA-N. The full InChI is InChI=1S/C23H18F4N6O2.2C21H17FN6O2.C20H15FN6O/c24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(30-15)11-29-21(20)34)33-8-5-18(31-33)32-7-2-6-22(35,12-32)23(25,26)27;2*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;21-12-4-1-3-11(8-22)18(12)14-7-17(19-15(25-14)9-24-20(19)28)27-10-16-13(26-27)5-2-6-23-16/h1,3-5,8-9,35H,2,6-7,11-12H2,(H,29,34);2*1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30);1,3-4,7,10,23H,2,5-6,9H2,(H,24,28)/t;2*13-;/m.10./s1.

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

3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1669.62 g/mol, XLogP of 9.15, 11 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-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[4,3-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 159139696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).