(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide

C23H22N4O — CID 7328527

IUPAC(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccnc3)c2C)cc1C
InChIInChI=1S/C23H22N4O/c1-15-7-8-21(10-16(15)2)26-23(28)20(13-24)12-19-11-17(3)27(18(19)4)22-6-5-9-25-14-22/h5-12,14H,1-4H3,(H,26,28)/b20-12+
InChIKeyWLQYRRZWPIWMDP-UDWIEESQSA-N
MW370.46 g/mol
LogP4.65
Rot. Bonds4

About (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide (PubChem CID 7328527) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide
PubChem CID7328527
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccnc3)c2C)cc1C
InChIInChI=1S/C23H22N4O/c1-15-7-8-21(10-16(15)2)26-23(28)20(13-24)12-19-11-17(3)27(18(19)4)22-6-5-9-25-14-22/h5-12,14H,1-4H3,(H,26,28)/b20-12+
InChIKeyWLQYRRZWPIWMDP-UDWIEESQSA-N
XLogP4.65
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile
CID 21381916
2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 2874115
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6282043
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide (CID 7328527) is (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccnc3)c2C)cc1C.
What is the InChIKey of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide?
The InChIKey is WLQYRRZWPIWMDP-UDWIEESQSA-N. The full InChI is InChI=1S/C23H22N4O/c1-15-7-8-21(10-16(15)2)26-23(28)20(13-24)12-19-11-17(3)27(18(19)4)22-6-5-9-25-14-22/h5-12,14H,1-4H3,(H,26,28)/b20-12+.
What are the key properties of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide?
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide has a molecular weight of 370.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 7328527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).