5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C34H30F2N4O5S — CID 90333601

About 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 90333601) has the molecular formula C34H30F2N4O5S and a molecular weight of 644.70 g/mol. Its IUPAC name is 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 90333601
• Molecular Formula: C34H30F2N4O5S
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.19
• IUPAC Name: 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CCCO)c(-c4cc5c(F)cccc5[nH]4)n3)cc12
• InChI: InChI=1S/C34H30F2N4O5S/c1-37-34(42)31-24-16-23(29(40(2)46(3,43)44)18-30(24)45-33(31)20-9-12-21(35)13-10-20)27-14-11-19(6-5-15-41)32(39-27)28-17-22-25(36)7-4-8-26(22)38-28/h4,7-14,16-18,38,41H,5-6,15H2,1-3H3,(H,37,42)
• InChIKey: GOHBSUGCSTYDRL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 90333601) is 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CCCO)c(-c4cc5c(F)cccc5[nH]4)n3)cc12.

What is the InChIKey of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is GOHBSUGCSTYDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O5S/c1-37-34(42)31-24-16-23(29(40(2)46(3,43)44)18-30(24)45-33(31)20-9-12-21(35)13-10-20)27-14-11-19(6-5-15-41)32(39-27)28-17-22-25(36)7-4-8-26(22)38-28/h4,7-14,16-18,38,41H,5-6,15H2,1-3H3,(H,37,42).

What are the key properties of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 644.70 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-fluoro-1H-indol-2-yl)-5-(3-hydroxypropyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90333601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).