3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C22H19FN6O2 — CID 126642357

IUPAC3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESC[C@]1(O)CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
InChIInChI=1S/C22H19FN6O2/c1-22(31)6-8-28(12-22)18-5-7-29(27-18)17-9-15(26-16-11-25-21(30)20(16)17)19-13(10-24)3-2-4-14(19)23/h2-5,7,9,31H,6,8,11-12H2,1H3,(H,25,30)/t22-/m0/s1
InChIKeyWWWMKTQZVCHSLV-QFIPXVFZSA-N
MW418.43 g/mol
LogP2.15
Rot. Bonds3

About 3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-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-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642357) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-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-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642357
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESC[C@]1(O)CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
InChIInChI=1S/C22H19FN6O2/c1-22(31)6-8-28(12-22)18-5-7-29(27-18)17-9-15(26-16-11-25-21(30)20(16)17)19-13(10-24)3-2-4-14(19)23/h2-5,7,9,31H,6,8,11-12H2,1H3,(H,25,30)/t22-/m0/s1
InChIKeyWWWMKTQZVCHSLV-QFIPXVFZSA-N
XLogP2.15
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.15
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-[(3S)-3-hydroxy-3-methylpyrrolidin-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-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642357) is 3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-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-[(3S)-3-hydroxy-3-methylpyrrolidin-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-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is C[C@]1(O)CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.
What is the InChIKey of 3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is WWWMKTQZVCHSLV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-22(31)6-8-28(12-22)18-5-7-29(27-18)17-9-15(26-16-11-25-21(30)20(16)17)19-13(10-24)3-2-4-14(19)23/h2-5,7,9,31H,6,8,11-12H2,1H3,(H,25,30)/t22-/m0/s1.
What are the key properties of 3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-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-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 418.43 g/mol, XLogP of 2.15, 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-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).