2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide

C30H26FN3O2 — CID 3529519

About 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide

2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 3529519) has the molecular formula C30H26FN3O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 3529519
• Molecular Formula: C30H26FN3O2
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)cc1
• InChI: InChI=1S/C30H26FN3O2/c1-20-4-10-27(11-5-20)33-30(35)25(18-32)17-24-16-21(2)34(22(24)3)28-12-14-29(15-13-28)36-19-23-6-8-26(31)9-7-23/h4-17H,19H2,1-3H3,(H,33,35)
• InChIKey: ITUZSKPMKQUKDM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
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 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide (CID 3529519) is 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)cc1.

What is the InChIKey of 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is ITUZSKPMKQUKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O2/c1-20-4-10-27(11-5-20)33-30(35)25(18-32)17-24-16-21(2)34(22(24)3)28-12-14-29(15-13-28)36-19-23-6-8-26(31)9-7-23/h4-17H,19H2,1-3H3,(H,33,35).

What are the key properties of 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?

2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 479.56 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3529519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).