(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide

C23H20FN3O2 — CID 1252492

IUPAC(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C23H20FN3O2/c1-15-12-17(16(2)27(15)21-8-4-19(24)5-9-21)13-18(14-25)23(28)26-20-6-10-22(29-3)11-7-20/h4-13H,1-3H3,(H,26,28)/b18-13+
InChIKeyAASURNDALOOXCO-QGOAFFKASA-N
MW389.43 g/mol
LogP4.79
Rot. Bonds5

About (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1252492) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID1252492
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C23H20FN3O2/c1-15-12-17(16(2)27(15)21-8-4-19(24)5-9-21)13-18(14-25)23(28)26-20-6-10-22(29-3)11-7-20/h4-13H,1-3H3,(H,26,28)/b18-13+
InChIKeyAASURNDALOOXCO-QGOAFFKASA-N
XLogP4.79
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.79
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-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351473
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 2874115
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905
2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3529519
2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 4318472
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide (CID 1252492) is (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is AASURNDALOOXCO-QGOAFFKASA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-15-12-17(16(2)27(15)21-8-4-19(24)5-9-21)13-18(14-25)23(28)26-20-6-10-22(29-3)11-7-20/h4-13H,1-3H3,(H,26,28)/b18-13+.
What are the key properties of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 389.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1252492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).