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

C23H21FN6O2 — CID 126642379

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
SMILESCC1(C)[C@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
InChIInChI=1S/C23H21FN6O2/c1-23(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/h3-5,7,9-10,18,31H,6,8,12H2,1-2H3,(H,26,32)/t18-/m1/s1
InChIKeyVFTJNENCGPYFLW-GOSISDBHSA-N
MW432.46 g/mol
LogP2.54
Rot. Bonds3

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-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642379) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 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.

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
PubChem CID126642379
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
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
SMILESCC1(C)[C@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
InChIInChI=1S/C23H21FN6O2/c1-23(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/h3-5,7,9-10,18,31H,6,8,12H2,1-2H3,(H,26,32)/t18-/m1/s1
InChIKeyVFTJNENCGPYFLW-GOSISDBHSA-N
XLogP2.54
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
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 (CID 126642379) 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.
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?
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 is CC1(C)[C@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.
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?
The InChIKey is VFTJNENCGPYFLW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-23(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/h3-5,7,9-10,18,31H,6,8,12H2,1-2H3,(H,26,32)/t18-/m1/s1.
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-[(3R)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 432.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 126642379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).