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

C68H61F3N18O6 — CID 157409178

IUPAC3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCC1(C)[C@@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.CC1(C)[C@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.[2H]C1([2H])N(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H]
InChIInChI=1S/2C23H21FN6O2.C22H19FN6O2/c2*1-23(2)18(31)6-8-29(23)19-7-9-30(28-19)17-10-15(27-16-12-26-22(32)21(16)17)20-13(11-25)4-3-5-14(20)24;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/h2*3-5,7,9-10,18,31H,6,8,12H2,1-2H3,(H,26,32);1-3,6,9-10,14,30H,4-5,7-8,12H2,(H,25,31)/t2*18-;/m10./s1/i;;4D2,5D2,7D2,8D2,14D
InChIKeyBOBQMWWYJQARNJ-QEMRVPPZSA-N
MW1292.40 g/mol
LogP7.23
Rot. Bonds9

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

3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 157409178) has the molecular formula C68H61F3N18O6 and a molecular weight of 1292.40 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID157409178
Molecular FormulaC68H61F3N18O6
Molecular Weight1292.40 g/mol
Exact Mass1291.55
IUPAC Name3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCC1(C)[C@@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.CC1(C)[C@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.[2H]C1([2H])N(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H]
InChIInChI=1S/2C23H21FN6O2.C22H19FN6O2/c2*1-23(2)18(31)6-8-29(23)19-7-9-30(28-19)17-10-15(27-16-12-26-22(32)21(16)17)20-13(11-25)4-3-5-14(20)24;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/h2*3-5,7,9-10,18,31H,6,8,12H2,1-2H3,(H,26,32);1-3,6,9-10,14,30H,4-5,7-8,12H2,(H,25,31)/t2*18-;/m10./s1/i;;4D2,5D2,7D2,8D2,14D
InChIKeyBOBQMWWYJQARNJ-QEMRVPPZSA-N
XLogP7.23
TPSA321.21 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001292.40
LogP ≤ 57.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642475
3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642330
2-[4-[3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642343
3-Fluoro-2-[4-[3-(3-morpholin-4-ylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642347
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
CID 126642350
3-Fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642353
3-Fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642366
2-[4-[3-[(3S,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642376
3-Fluoro-2-[4-[3-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642382
3-Fluoro-2-[4-[3-(4-fluoro-3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642414
3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642453
3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642481

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 157409178) is 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CC1(C)[C@@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.CC1(C)[C@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.[2H]C1([2H])N(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H].
What is the InChIKey of 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is BOBQMWWYJQARNJ-QEMRVPPZSA-N. The full InChI is InChI=1S/2C23H21FN6O2.C22H19FN6O2/c2*1-23(2)18(31)6-8-29(23)19-7-9-30(28-19)17-10-15(27-16-12-26-22(32)21(16)17)20-13(11-25)4-3-5-14(20)24;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/h2*3-5,7,9-10,18,31H,6,8,12H2,1-2H3,(H,26,32);1-3,6,9-10,14,30H,4-5,7-8,12H2,(H,25,31)/t2*18-;/m10./s1/i;;4D2,5D2,7D2,8D2,14D.
What are the key properties of 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1292.40 g/mol, XLogP of 7.23, 9 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 157409178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).