4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide

C₂₇H₂₈ClF₂N₃O₄ — CID 156855479

About 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide

4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide (PubChem CID 156855479) has the molecular formula C₂₇H₂₈ClF₂N₃O₄ and a molecular weight of 531.99 g/mol. Its IUPAC name is 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide
• PubChem CID: 156855479
• Molecular Formula: C₂₇H₂₈ClF₂N₃O₄
• Molecular Weight: 531.99 g/mol
• Exact Mass: 531.17
• IUPAC Name: 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1cnc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1CC(CCCCN)(c1ccccc1)O2
• InChI: InChI=1S/C27H28ClF2N3O4/c1-32-25(35)18-15-33-26(36-12-11-34)24(30)22(18)21-17-14-27(9-5-6-10-31,16-7-3-2-4-8-16)37-20(17)13-19(29)23(21)28/h2-4,7-8,13,15,34H,5-6,9-12,14,31H2,1H3,(H,32,35)
• InChIKey: IMWBZMWSGNRAMQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.99
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?

The IUPAC name of 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide (CID 156855479) is 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?

The canonical SMILES for 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1CC(CCCCN)(c1ccccc1)O2.

What is the InChIKey of 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?

The InChIKey is IMWBZMWSGNRAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3O4/c1-32-25(35)18-15-33-26(36-12-11-34)24(30)22(18)21-17-14-27(9-5-6-10-31,16-7-3-2-4-8-16)37-20(17)13-19(29)23(21)28/h2-4,7-8,13,15,34H,5-6,9-12,14,31H2,1H3,(H,32,35).

What are the key properties of 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?

4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide has a molecular weight of 531.99 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 156855479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156855479 — identifiers, structure, computed properties (public domain)

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