2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C68H61F3N18O7 — CID 158027888

About 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 158027888) has the molecular formula C68H61F3N18O7 and a molecular weight of 1303.37 g/mol. Its IUPAC name is 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 158027888
• Molecular Formula: C68H61F3N18O7
• Molecular Weight: 1303.37 g/mol
• Exact Mass: 1302.52
• IUPAC Name: 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: CO[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@H]1C.C[C@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@](C)(O)C1.[2H]C1([2H])C[C@H](O)C([2H])([2H])N1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
• InChI: InChI=1S/C24H23FN6O3.C23H21FN6O2.C21H17FN6O2/c1-23(33)11-24(2,34)13-30(12-23)19-6-7-31(29-19)18-8-16(28-17-10-27-22(32)21(17)18)20-14(9-26)4-3-5-15(20)25;1-13-11-29(12-19(13)32-2)20-6-7-30(28-20)18-8-16(27-17-10-26-23(31)22(17)18)21-14(9-25)4-3-5-15(21)24;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/h3-8,33-34H,10-13H2,1-2H3,(H,27,32);3-8,13,19H,10-12H2,1-2H3,(H,26,31);1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30)/t23-,24+;13-,19+;13-/m.10/s1/i;;6D2,11D2
• InChIKey: FGUXRPYSFLNYIF-PUBTZEKPSA-N
• XLogP: 6.32
• TPSA: 330.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1303.37
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The IUPAC name of 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 158027888) is 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

What is the SMILES notation for 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The canonical SMILES for 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CO[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@H]1C.C[C@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@](C)(O)C1.[2H]C1([2H])C[C@H](O)C([2H])([2H])N1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.

What is the InChIKey of 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The InChIKey is FGUXRPYSFLNYIF-PUBTZEKPSA-N. The full InChI is InChI=1S/C24H23FN6O3.C23H21FN6O2.C21H17FN6O2/c1-23(33)11-24(2,34)13-30(12-23)19-6-7-31(29-19)18-8-16(28-17-10-27-22(32)21(17)18)20-14(9-26)4-3-5-15(20)25;1-13-11-29(12-19(13)32-2)20-6-7-30(28-20)18-8-16(27-17-10-26-23(31)22(17)18)21-14(9-25)4-3-5-15(21)24;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/h3-8,33-34H,10-13H2,1-2H3,(H,27,32);3-8,13,19H,10-12H2,1-2H3,(H,26,31);1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30)/t23-,24+;13-,19+;13-/m.10/s1/i;;6D2,11D2.

What are the key properties of 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1303.37 g/mol, XLogP of 6.32, 10 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3S,5R)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-2,2,5,5-tetradeuterio-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 158027888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).