(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide

C26H20FN3O — CID 1351804

About (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 1351804) has the molecular formula C26H20FN3O and a molecular weight of 409.46 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 1351804
• Molecular Formula: C26H20FN3O
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.16
• IUPAC Name: (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
• SMILES: Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C26H20FN3O/c1-17-14-20(15-21(16-28)26(31)29-23-12-10-22(27)11-13-23)18(2)30(17)25-9-5-7-19-6-3-4-8-24(19)25/h3-15H,1-2H3,(H,29,31)/b21-15+
• InChIKey: AYGROHLEGUCGHJ-RCCKNPSSSA-N
• XLogP: 5.93
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide (CID 1351804) is (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1cccc2ccccc12.

What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide?

The InChIKey is AYGROHLEGUCGHJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H20FN3O/c1-17-14-20(15-21(16-28)26(31)29-23-12-10-22(27)11-13-23)18(2)30(17)25-9-5-7-19-6-3-4-8-24(19)25/h3-15H,1-2H3,(H,29,31)/b21-15+.

What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide?

(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 409.46 g/mol, XLogP of 5.93, 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-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1351804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).