(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

C28H23F2N3O — CID 6077165

About (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 6077165) has the molecular formula C28H23F2N3O and a molecular weight of 455.51 g/mol. Its IUPAC name is (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 6077165
• Molecular Formula: C28H23F2N3O
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C(\C#N)C(=O)c2cc(C)n(-c3ccccc3F)c2C)c(C)n1-c1ccccc1F
• InChI: InChI=1S/C28H23F2N3O/c1-17-13-21(19(3)32(17)26-11-7-5-9-24(26)29)15-22(16-31)28(34)23-14-18(2)33(20(23)4)27-12-8-6-10-25(27)30/h5-15H,1-4H3/b22-15+
• InChIKey: AQAQFKYKLLHQKI-PXLXIMEGSA-N
• XLogP: 6.57
• TPSA: 50.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 6077165) is (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)c2cc(C)n(-c3ccccc3F)c2C)c(C)n1-c1ccccc1F.

What is the InChIKey of (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The InChIKey is AQAQFKYKLLHQKI-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H23F2N3O/c1-17-13-21(19(3)32(17)26-11-7-5-9-24(26)29)15-22(16-31)28(34)23-14-18(2)33(20(23)4)27-12-8-6-10-25(27)30/h5-15H,1-4H3/b22-15+.

What are the key properties of (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 455.51 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6077165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).