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

C24H22FN3O — CID 3871464

IUPAC2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C24H22FN3O/c1-4-18-9-5-8-12-23(18)28-16(2)13-19(17(28)3)14-20(15-26)24(29)27-22-11-7-6-10-21(22)25/h5-14H,4H2,1-3H3,(H,27,29)
InChIKeyKXLZEWFOXREIQA-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.34
Rot. Bonds5

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

2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 3871464) has the molecular formula C24H22FN3O and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
PubChem CID3871464
Molecular FormulaC24H22FN3O
Molecular Weight387.46 g/mol
Exact Mass387.17
IUPAC Name2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C24H22FN3O/c1-4-18-9-5-8-12-23(18)28-16(2)13-19(17(28)3)14-20(15-26)24(29)27-22-11-7-6-10-21(22)25/h5-14H,4H2,1-3H3,(H,27,29)
InChIKeyKXLZEWFOXREIQA-UHFFFAOYSA-N
XLogP5.34
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.34
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-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 6042169
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18531308
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 5068682
(Z)-2-cyano-N-(2-fluorophenyl)-3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 21215992
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 71943384
2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126212890
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351804

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide (CID 3871464) is 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide is CCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2ccccc2F)c1C.
What is the InChIKey of 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is KXLZEWFOXREIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O/c1-4-18-9-5-8-12-23(18)28-16(2)13-19(17(28)3)14-20(15-26)24(29)27-22-11-7-6-10-21(22)25/h5-14H,4H2,1-3H3,(H,27,29).
What are the key properties of 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 387.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 3871464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).