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

C24H22FN3O — CID 2874115

IUPAC2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(F)cc3)c2C)cc1C
InChIInChI=1S/C24H22FN3O/c1-15-5-10-23(11-16(15)2)28-17(3)12-19(18(28)4)13-20(14-26)24(29)27-22-8-6-21(25)7-9-22/h5-13H,1-4H3,(H,27,29)
InChIKeyINOWMUUAPHCBCM-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.40
Rot. Bonds4

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

2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 2874115) has the molecular formula C24H22FN3O and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID2874115
Molecular FormulaC24H22FN3O
Molecular Weight387.46 g/mol
Exact Mass387.17
IUPAC Name2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(F)cc3)c2C)cc1C
InChIInChI=1S/C24H22FN3O/c1-15-5-10-23(11-16(15)2)28-17(3)12-19(18(28)4)13-20(14-26)24(29)27-22-8-6-21(25)7-9-22/h5-13H,1-4H3,(H,27,29)
InChIKeyINOWMUUAPHCBCM-UHFFFAOYSA-N
XLogP5.40
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351473
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3529519
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351804
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1352288
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide (CID 2874115) is 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide is Cc1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(F)cc3)c2C)cc1C.
What is the InChIKey of 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is INOWMUUAPHCBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O/c1-15-5-10-23(11-16(15)2)28-17(3)12-19(18(28)4)13-20(14-26)24(29)27-22-8-6-21(25)7-9-22/h5-13H,1-4H3,(H,27,29).
What are the key properties of 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 387.46 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2874115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).