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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[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
SMILESCO[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
InChIInChI=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
InChIKeyFGUXRPYSFLNYIF-PUBTZEKPSA-N
MW1303.37 g/mol
LogP6.32
Rot. Bonds10
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).
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Sources
- PubChem CID 158027888 — identifiers, structure, computed properties (public domain)
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