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

C22H18FN3O — CID 1254243

IUPAC(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O/c1-15-12-17(16(2)26(15)21-10-8-19(23)9-11-21)13-18(14-24)22(27)25-20-6-4-3-5-7-20/h3-13H,1-2H3,(H,25,27)/b18-13+
InChIKeyAQPGBDDAQAQWBH-QGOAFFKASA-N
MW359.40 g/mol
LogP4.78
Rot. Bonds4

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

(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide (PubChem CID 1254243) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
PubChem CID1254243
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O/c1-15-12-17(16(2)26(15)21-10-8-19(23)9-11-21)13-18(14-24)22(27)25-20-6-4-3-5-7-20/h3-13H,1-2H3,(H,25,27)/b18-13+
InChIKeyAQPGBDDAQAQWBH-QGOAFFKASA-N
XLogP4.78
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide (CID 1254243) is (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The InChIKey is AQPGBDDAQAQWBH-QGOAFFKASA-N. The full InChI is InChI=1S/C22H18FN3O/c1-15-12-17(16(2)26(15)21-10-8-19(23)9-11-21)13-18(14-24)22(27)25-20-6-4-3-5-7-20/h3-13H,1-2H3,(H,25,27)/b18-13+.
What are the key properties of (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide has a molecular weight of 359.40 g/mol, XLogP of 4.78, 4 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-phenylprop-2-enamide is sourced from PubChem (CID 1254243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).