2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C39H32F3N7O5S — CID 90341127

About 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 90341127) has the molecular formula C39H32F3N7O5S and a molecular weight of 767.79 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 90341127
• Molecular Formula: C39H32F3N7O5S
• Molecular Weight: 767.79 g/mol
• Exact Mass: 767.21
• IUPAC Name: 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC6(CNC(=O)C6)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C39H32F3N7O5S/c1-43-38(51)35-24-12-23(30(47(2)55(3,52)53)14-32(24)54-37(35)21-8-7-20(40)11-26(21)42)27-9-10-28-36(46-27)31-13-22-25(41)5-4-6-29(22)49(31)33(45-28)16-48-18-39(19-48)15-34(50)44-17-39/h4-14H,15-19H2,1-3H3,(H,43,51)(H,44,50)
• InChIKey: DXGXMDJQMPJROD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 142.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.79
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 90341127) is 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC6(CNC(=O)C6)C5)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is DXGXMDJQMPJROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F3N7O5S/c1-43-38(51)35-24-12-23(30(47(2)55(3,52)53)14-32(24)54-37(35)21-8-7-20(40)11-26(21)42)27-9-10-28-36(46-27)31-13-22-25(41)5-4-6-29(22)49(31)33(45-28)16-48-18-39(19-48)15-34(50)44-17-39/h4-14H,15-19H2,1-3H3,(H,43,51)(H,44,50).

What are the key properties of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 767.79 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90341127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).