1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile

C24H20FN7O — CID 126642397

IUPAC1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
InChIInChI=1S/C24H20FN7O/c1-24(13-27)7-3-8-31(14-24)20-6-9-32(30-20)19-10-17(29-18-12-28-23(33)22(18)19)21-15(11-26)4-2-5-16(21)25/h2,4-6,9-10H,3,7-8,12,14H2,1H3,(H,28,33)
InChIKeyXYTRBDGFUOAKEQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.32
Rot. Bonds3

About 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile

1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile (PubChem CID 126642397) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile
PubChem CID126642397
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
InChIInChI=1S/C24H20FN7O/c1-24(13-27)7-3-8-31(14-24)20-6-9-32(30-20)19-10-17(29-18-12-28-23(33)22(18)19)21-15(11-26)4-2-5-16(21)25/h2,4-6,9-10H,3,7-8,12,14H2,1H3,(H,28,33)
InChIKeyXYTRBDGFUOAKEQ-UHFFFAOYSA-N
XLogP3.32
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile?
The IUPAC name of 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile (CID 126642397) is 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile is CC1(C#N)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.
What is the InChIKey of 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile?
The InChIKey is XYTRBDGFUOAKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O/c1-24(13-27)7-3-8-31(14-24)20-6-9-32(30-20)19-10-17(29-18-12-28-23(33)22(18)19)21-15(11-26)4-2-5-16(21)25/h2,4-6,9-10H,3,7-8,12,14H2,1H3,(H,28,33).
What are the key properties of 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile?
1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile has a molecular weight of 441.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 126642397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).