(E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide

C16H12FN3O2 — CID 78341179

IUPAC(E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide
SMILESCn1cc(C(=O)c2ccccc2F)cc1/C=C(\C#N)C(N)=O
InChIInChI=1S/C16H12FN3O2/c1-20-9-11(7-12(20)6-10(8-18)16(19)22)15(21)13-4-2-3-5-14(13)17/h2-7,9H,1H3,(H2,19,22)/b10-6+
InChIKeyIOZIZYZGHIELSO-UXBLZVDNSA-N
MW297.29 g/mol
LogP1.79
Rot. Bonds4

About (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide

(E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide (PubChem CID 78341179) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide
PubChem CID78341179
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name(E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide
SMILESCn1cc(C(=O)c2ccccc2F)cc1/C=C(\C#N)C(N)=O
InChIInChI=1S/C16H12FN3O2/c1-20-9-11(7-12(20)6-10(8-18)16(19)22)15(21)13-4-2-3-5-14(13)17/h2-7,9H,1H3,(H2,19,22)/b10-6+
InChIKeyIOZIZYZGHIELSO-UXBLZVDNSA-N
XLogP1.79
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.79
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'}

Analyze (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Jwh 307
CID 16049783
Jwh-368
CID 44418331
1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 7802604
(5-(4-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418355
MC1568
CID 11381449
Cym-5520
CID 25110470
4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
CID 2774421
(2E)-N-hydroxy-3-(1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl)prop-2-enamide
CID 10379137
2-(2-fluorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397516
1-methyl-1H-indole-3-carboxamide
CID 823187
3-[4-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methyl-2-pyrrolyl]-N-hydroxy-2-propenamide
CID 71433510
4-(3,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1h-Indol-1-Yl)benzamide
CID 11855206

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide (CID 78341179) is (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide is Cn1cc(C(=O)c2ccccc2F)cc1/C=C(\C#N)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide?
The InChIKey is IOZIZYZGHIELSO-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-20-9-11(7-12(20)6-10(8-18)16(19)22)15(21)13-4-2-3-5-14(13)17/h2-7,9H,1H3,(H2,19,22)/b10-6+.
What are the key properties of (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide?
(E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide has a molecular weight of 297.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 78341179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).