4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile

C30H29N7O2 — CID 118644249

IUPAC4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCNC3)c3nn(Cc4ccn(C)n4)c(=O)n23)cc1
InChIInChI=1S/C30H29N7O2/c1-20-3-7-24(8-4-20)28-26(23-9-5-21(16-31)6-10-23)15-27(39-19-22-11-13-32-17-22)29-34-36(30(38)37(28)29)18-25-12-14-35(2)33-25/h3-10,12,14-15,22,32H,11,13,17-19H2,1-2H3/t22-/m1/s1
InChIKeyKUMRFZXLIVJLMV-JOCHJYFZSA-N
MW519.61 g/mol
LogP3.78
Rot. Bonds7

About 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile

4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile (PubChem CID 118644249) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile
PubChem CID118644249
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCNC3)c3nn(Cc4ccn(C)n4)c(=O)n23)cc1
InChIInChI=1S/C30H29N7O2/c1-20-3-7-24(8-4-20)28-26(23-9-5-21(16-31)6-10-23)15-27(39-19-22-11-13-32-17-22)29-34-36(30(38)37(28)29)18-25-12-14-35(2)33-25/h3-10,12,14-15,22,32H,11,13,17-19H2,1-2H3/t22-/m1/s1
InChIKeyKUMRFZXLIVJLMV-JOCHJYFZSA-N
XLogP3.78
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(4-cyanophenyl)-8-methoxy-5-(4-methylphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetamide
CID 144996703
4-[5-chloro-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 150652221
4-[5-[4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647417
1-methyl-3-(pyrrolidin-3-ylmethoxymethyl)pyrazole
CID 82870045
4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647487
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
4-[5-(4-methylphenyl)-8-(piperazin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile
CID 118643998
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
CID 118152103
4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 147805770
4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile (CID 118644249) is 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCNC3)c3nn(Cc4ccn(C)n4)c(=O)n23)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile?
The InChIKey is KUMRFZXLIVJLMV-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-20-3-7-24(8-4-20)28-26(23-9-5-21(16-31)6-10-23)15-27(39-19-22-11-13-32-17-22)29-34-36(30(38)37(28)29)18-25-12-14-35(2)33-25/h3-10,12,14-15,22,32H,11,13,17-19H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile?
4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile has a molecular weight of 519.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-2-[(1-methylpyrazol-3-yl)methyl]-3-oxo-8-[[(3R)-pyrrolidin-3-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118644249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).