3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile

C21H16N4O — CID 92714491

IUPAC3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
SMILESCc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H16N4O/c1-14-7-9-17(10-8-14)25-20(19-18(21(25)26)6-3-11-23-19)24-16-5-2-4-15(12-16)13-22/h2-12,20,24H,1H3/t20-/m0/s1
InChIKeyKFJYFBSOYAQUOX-FQEVSTJZSA-N
MW340.39 g/mol
LogP4.03
Rot. Bonds3

About 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile

3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile (PubChem CID 92714491) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
PubChem CID92714491
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
SMILESCc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H16N4O/c1-14-7-9-17(10-8-14)25-20(19-18(21(25)26)6-3-11-23-19)24-16-5-2-4-15(12-16)13-22/h2-12,20,24H,1H3/t20-/m0/s1
InChIKeyKFJYFBSOYAQUOX-FQEVSTJZSA-N
XLogP4.03
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714523
7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582369
(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92669360
4-[[(7S)-5-oxo-6-phenyl-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
CID 92876977
3-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
CID 46359764
(7R)-7-(4-fluoro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714504
(7S)-7-(5-chloro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714473
7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866736
(7S)-7-(2-bromo-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714557
(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714215
7-(2,6-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582226
(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95113543

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile?
The IUPAC name of 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile (CID 92714491) is 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile?
The canonical SMILES for 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile is Cc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile?
The InChIKey is KFJYFBSOYAQUOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16N4O/c1-14-7-9-17(10-8-14)25-20(19-18(21(25)26)6-3-11-23-19)24-16-5-2-4-15(12-16)13-22/h2-12,20,24H,1H3/t20-/m0/s1.
What are the key properties of 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile?
3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile has a molecular weight of 340.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile is sourced from PubChem (CID 92714491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).