5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide

C29H25FN4O3 — CID 124551822

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide (PubChem CID 124551822) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide
• PubChem CID: 124551822
• Molecular Formula: C29H25FN4O3
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.19
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccn3-c3ccccc3F)o2)cc1
• InChI: InChI=1S/C29H25FN4O3/c1-20-9-10-21(2)34(20)22-11-13-24(14-12-22)36-19-25-15-16-28(37-25)29(35)32-31-18-23-6-5-17-33(23)27-8-4-3-7-26(27)30/h3-18H,19H2,1-2H3,(H,32,35)/b31-18+
• InChIKey: WYBATEARIJQSKA-FDAWAROLSA-N
• XLogP: 5.96
• TPSA: 73.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide (CID 124551822) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccn3-c3ccccc3F)o2)cc1.

What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide?

The InChIKey is WYBATEARIJQSKA-FDAWAROLSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-20-9-10-21(2)34(20)22-11-13-24(14-12-22)36-19-25-15-16-28(37-25)29(35)32-31-18-23-6-5-17-33(23)27-8-4-3-7-26(27)30/h3-18H,19H2,1-2H3,(H,32,35)/b31-18+.

What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide?

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 124551822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).