6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile

C82H76F4N8O17S3Si — CID 159705137

About 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile

6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile (PubChem CID 159705137) has the molecular formula C82H76F4N8O17S3Si and a molecular weight of 1645.83 g/mol. Its IUPAC name is 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile.

Molecular Properties

• Compound Name: 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile
• PubChem CID: 159705137
• Molecular Formula: C82H76F4N8O17S3Si
• Molecular Weight: 1645.83 g/mol
• Exact Mass: 1644.42
• IUPAC Name: 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(O)CCC#N)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(O)CCOS(=O)(=O)c3ccc(C)cc3)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12.C[Si](C)(C)C#N
• InChI: InChI=1S/C42H37F2N3O10S2.C36H30F2N4O7S.C4H9NSi/c1-24-8-15-29(16-9-24)59(52,53)55-19-18-28(48)23-47(58(4,50)51)34-22-37-31(38(41(49)45-2)40(56-37)25-10-13-27(43)14-11-25)21-30(34)26-12-17-35(54-3)32(20-26)42-46-39-33(44)6-5-7-36(39)57-42;1-40-35(44)32-25-17-24(21-11-14-29(47-2)26(16-21)36-41-33-27(38)7-4-8-30(33)49-36)28(42(50(3,45)46)19-23(43)6-5-15-39)18-31(25)48-34(32)20-9-12-22(37)13-10-20;1-6(2,3)4-5/h5-17,20-22,28,48H,18-19,23H2,1-4H3,(H,45,49);4,7-14,16-18,23,43H,5-6,19H2,1-3H3,(H,40,44);1-3H3
• InChIKey: MYCPFQOKOCLEBD-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 361.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.83
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile?

The IUPAC name of 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile (CID 159705137) is 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile.

What is the SMILES notation for 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile?

The canonical SMILES for 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(O)CCC#N)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(O)CCOS(=O)(=O)c3ccc(C)cc3)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12.C[Si](C)(C)C#N.

What is the InChIKey of 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile?

The InChIKey is MYCPFQOKOCLEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F2N3O10S2.C36H30F2N4O7S.C4H9NSi/c1-24-8-15-29(16-9-24)59(52,53)55-19-18-28(48)23-47(58(4,50)51)34-22-37-31(38(41(49)45-2)40(56-37)25-10-13-27(43)14-11-25)21-30(34)26-12-17-35(54-3)32(20-26)42-46-39-33(44)6-5-7-36(39)57-42;1-40-35(44)32-25-17-24(21-11-14-29(47-2)26(16-21)36-41-33-27(38)7-4-8-30(33)49-36)28(42(50(3,45)46)19-23(43)6-5-15-39)18-31(25)48-34(32)20-9-12-22(37)13-10-20;1-6(2,3)4-5/h5-17,20-22,28,48H,18-19,23H2,1-4H3,(H,45,49);4,7-14,16-18,23,43H,5-6,19H2,1-3H3,(H,40,44);1-3H3.

What are the key properties of 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile?

6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile has a molecular weight of 1645.83 g/mol, XLogP of 15.49, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-cyano-2-hydroxybutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate;trimethylsilylformonitrile is sourced from PubChem (CID 159705137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).