2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide

C21H18N4O — CID 4001492

IUPAC2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccccn1
InChIInChI=1S/C21H18N4O/c1-15-12-17(16(2)25(15)20-10-6-7-11-23-20)13-18(14-22)21(26)24-19-8-4-3-5-9-19/h3-13H,1-2H3,(H,24,26)
InChIKeyWFRRYWRIXQRHNX-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.03
Rot. Bonds4

About 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide

2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide (PubChem CID 4001492) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide
PubChem CID4001492
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccccn1
InChIInChI=1S/C21H18N4O/c1-15-12-17(16(2)25(15)20-10-6-7-11-23-20)13-18(14-22)21(26)24-19-8-4-3-5-9-19/h3-13H,1-2H3,(H,24,26)
InChIKeyWFRRYWRIXQRHNX-UHFFFAOYSA-N
XLogP4.03
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 126238203
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
(Z)-2-cyano-N-cyclohexyl-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)prop-2-enamide
CID 126242063
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide?
The IUPAC name of 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide (CID 4001492) is 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccccn1.
What is the InChIKey of 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide?
The InChIKey is WFRRYWRIXQRHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-12-17(16(2)25(15)20-10-6-7-11-23-20)13-18(14-22)21(26)24-19-8-4-3-5-9-19/h3-13H,1-2H3,(H,24,26).
What are the key properties of 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide?
2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 4001492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).