(E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile

C24H22FN3O — CID 6249236

About (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile

(E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (PubChem CID 6249236) has the molecular formula C24H22FN3O and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
• PubChem CID: 6249236
• Molecular Formula: C24H22FN3O
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.17
• IUPAC Name: (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
• SMILES: Cc1cc(C(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)c(C)n1-c1ccccc1F
• InChI: InChI=1S/C24H22FN3O/c1-16-13-21(17(2)28(16)23-8-6-5-7-22(23)25)24(29)19(15-26)14-18-9-11-20(12-10-18)27(3)4/h5-14H,1-4H3/b19-14+
• InChIKey: WISAGOLSMFMVPT-XMHGGMMESA-N
• XLogP: 5.09
• TPSA: 49.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (CID 6249236) is (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is Cc1cc(C(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)c(C)n1-c1ccccc1F.

What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?

The InChIKey is WISAGOLSMFMVPT-XMHGGMMESA-N. The full InChI is InChI=1S/C24H22FN3O/c1-16-13-21(17(2)28(16)23-8-6-5-7-22(23)25)24(29)19(15-26)14-18-9-11-20(12-10-18)27(3)4/h5-14H,1-4H3/b19-14+.

What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?

(E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile has a molecular weight of 387.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 6249236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).