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

C40H33F3N4O5S — CID 90333624

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

5-[6-(4-fluoro-1H-indol-2-yl)-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 90333624) has the molecular formula C40H33F3N4O5S and a molecular weight of 738.79 g/mol. Its IUPAC name is 5-[6-(4-fluoro-1H-indol-2-yl)-5-(1-fluoro-2-phenylmethoxyethyl)-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-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 90333624
• Molecular Formula: C40H33F3N4O5S
• Molecular Weight: 738.79 g/mol
• Exact Mass: 738.21
• IUPAC Name: 5-[6-(4-fluoro-1H-indol-2-yl)-5-(1-fluoro-2-phenylmethoxyethyl)-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(C(F)COCc4ccccc4)c(-c4cc5c(F)cccc5[nH]4)n3)cc12
• InChI: InChI=1S/C40H33F3N4O5S/c1-44-40(48)37-29-18-28(35(47(2)53(3,49)50)20-36(29)52-39(37)24-12-14-25(41)15-13-24)33-17-16-26(31(43)22-51-21-23-8-5-4-6-9-23)38(46-33)34-19-27-30(42)10-7-11-32(27)45-34/h4-20,31,45H,21-22H2,1-3H3,(H,44,48)
• InChIKey: JTQDGHOPKSOQBA-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.79
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-fluoro-1H-indol-2-yl)-5-(1-fluoro-2-phenylmethoxyethyl)-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-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 90333624) is 5-[6-(4-fluoro-1H-indol-2-yl)-5-(1-fluoro-2-phenylmethoxyethyl)-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-(1-fluoro-2-phenylmethoxyethyl)-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-(1-fluoro-2-phenylmethoxyethyl)-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(C(F)COCc4ccccc4)c(-c4cc5c(F)cccc5[nH]4)n3)cc12.

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

The InChIKey is JTQDGHOPKSOQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N4O5S/c1-44-40(48)37-29-18-28(35(47(2)53(3,49)50)20-36(29)52-39(37)24-12-14-25(41)15-13-24)33-17-16-26(31(43)22-51-21-23-8-5-4-6-9-23)38(46-33)34-19-27-30(42)10-7-11-32(27)45-34/h4-20,31,45H,21-22H2,1-3H3,(H,44,48).

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

5-[6-(4-fluoro-1H-indol-2-yl)-5-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 738.79 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 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-(1-fluoro-2-phenylmethoxyethyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90333624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).