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

C17H16FN3O — CID 820586

IUPAC(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C17H16FN3O/c1-11-8-13(9-14(10-19)17(22)20-3)12(2)21(11)16-6-4-15(18)5-7-16/h4-9H,1-3H3,(H,20,22)/b14-9+
InChIKeyFDMLXZRPAJOOME-NTEUORMPSA-N
MW297.33 g/mol
LogP2.89
Rot. Bonds3

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

(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide (PubChem CID 820586) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
PubChem CID820586
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C17H16FN3O/c1-11-8-13(9-14(10-19)17(22)20-3)12(2)21(11)16-6-4-15(18)5-7-16/h4-9H,1-3H3,(H,20,22)/b14-9+
InChIKeyFDMLXZRPAJOOME-NTEUORMPSA-N
XLogP2.89
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.89
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

2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 2874115
2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 5144116
(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)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 9341423
(Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911252
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 21215997
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(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-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3529519

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide (CID 820586) is (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide?
The InChIKey is FDMLXZRPAJOOME-NTEUORMPSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-11-8-13(9-14(10-19)17(22)20-3)12(2)21(11)16-6-4-15(18)5-7-16/h4-9H,1-3H3,(H,20,22)/b14-9+.
What are the key properties of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide?
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide has a molecular weight of 297.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylprop-2-enamide is sourced from PubChem (CID 820586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).