5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

C32H28ClF2N3O4S — CID 138645520

About 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 138645520) has the molecular formula C32H28ClF2N3O4S and a molecular weight of 624.11 g/mol. Its IUPAC name is 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 138645520
• Molecular Formula: C32H28ClF2N3O4S
• Molecular Weight: 624.11 g/mol
• Exact Mass: 623.15
• IUPAC Name: 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc(C(F)COCc4ccccc4)c(Cl)n3)cc12
• InChI: InChI=1S/C32H28ClF2N3O4S/c1-36-32(39)29-24-15-23(26-14-13-22(31(33)37-26)25(35)18-41-17-19-7-5-4-6-8-19)27(38(2)43(3)40)16-28(24)42-30(29)20-9-11-21(34)12-10-20/h4-16,25H,17-18H2,1-3H3,(H,36,39)
• InChIKey: HPEVRPBVVJJIMN-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.11
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (CID 138645520) is 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc(C(F)COCc4ccccc4)c(Cl)n3)cc12.

What is the InChIKey of 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is HPEVRPBVVJJIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF2N3O4S/c1-36-32(39)29-24-15-23(26-14-13-22(31(33)37-26)25(35)18-41-17-19-7-5-4-6-8-19)27(38(2)43(3)40)16-28(24)42-30(29)20-9-11-21(34)12-10-20/h4-16,25H,17-18H2,1-3H3,(H,36,39).

What are the key properties of 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 624.11 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-chloro-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138645520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).