3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile

C22H20N6O — CID 175900632

IUPAC3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile
SMILESCOc1cc2nc(C(C#N)=Cc3cc(C)n(-c4ccncc4C)c3C)[nH]c2cn1
InChIInChI=1S/C22H20N6O/c1-13-11-24-6-5-20(13)28-14(2)7-16(15(28)3)8-17(10-23)22-26-18-9-21(29-4)25-12-19(18)27-22/h5-9,11-12H,1-4H3,(H,26,27)
InChIKeySZOXIKNVQRKKNK-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.14
Rot. Bonds4

About 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile

3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile (PubChem CID 175900632) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile
PubChem CID175900632
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile
SMILESCOc1cc2nc(C(C#N)=Cc3cc(C)n(-c4ccncc4C)c3C)[nH]c2cn1
InChIInChI=1S/C22H20N6O/c1-13-11-24-6-5-20(13)28-14(2)7-16(15(28)3)8-17(10-23)22-26-18-9-21(29-4)25-12-19(18)27-22/h5-9,11-12H,1-4H3,(H,26,27)
InChIKeySZOXIKNVQRKKNK-UHFFFAOYSA-N
XLogP4.14
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile 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-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 156790422
5-chloro-2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-3-carbonitrile
CID 167130533
2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methoxythiophene-3-carbonitrile
CID 166058697
2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-propan-2-ylthiophene-3-carbonitrile
CID 166058688
ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate
CID 166058647
methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate
CID 175425454
3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3359721
3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2973020
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 3901270

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile (CID 175900632) is 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile is COc1cc2nc(C(C#N)=Cc3cc(C)n(-c4ccncc4C)c3C)[nH]c2cn1.
What is the InChIKey of 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile?
The InChIKey is SZOXIKNVQRKKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-13-11-24-6-5-20(13)28-14(2)7-16(15(28)3)8-17(10-23)22-26-18-9-21(29-4)25-12-19(18)27-22/h5-9,11-12H,1-4H3,(H,26,27).
What are the key properties of 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile?
3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile has a molecular weight of 384.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 175900632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).