2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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

C37H31F3N6O6S2 — CID 90341100

About 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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-[(3-methylsulfonylazetidin-1-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 90341100) has the molecular formula C37H31F3N6O6S2 and a molecular weight of 776.82 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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-[(3-methylsulfonylazetidin-1-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: 90341100
• Molecular Formula: C37H31F3N6O6S2
• Molecular Weight: 776.82 g/mol
• Exact Mass: 776.17
• IUPAC Name: 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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(CN5CC(S(C)(=O)=O)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C37H31F3N6O6S2/c1-41-37(47)34-24-13-23(30(44(2)54(4,50)51)15-32(24)52-36(34)21-9-8-19(38)12-26(21)40)27-10-11-28-35(43-27)31-14-22-25(39)6-5-7-29(22)46(31)33(42-28)18-45-16-20(17-45)53(3,48)49/h5-15,20H,16-18H2,1-4H3,(H,41,47)
• InChIKey: PVLYPCXURKLGEI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.82
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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-[(3-methylsulfonylazetidin-1-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 90341100) is 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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-[(3-methylsulfonylazetidin-1-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-[(3-methylsulfonylazetidin-1-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(CN5CC(S(C)(=O)=O)C5)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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 PVLYPCXURKLGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N6O6S2/c1-41-37(47)34-24-13-23(30(44(2)54(4,50)51)15-32(24)52-36(34)21-9-8-19(38)12-26(21)40)27-10-11-28-35(43-27)31-14-22-25(39)6-5-7-29(22)46(31)33(42-28)18-45-16-20(17-45)53(3,48)49/h5-15,20H,16-18H2,1-4H3,(H,41,47).

What are the key properties of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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-[(3-methylsulfonylazetidin-1-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 776.82 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-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 90341100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).