5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C40H35F2N7O4S — CID 123907470

About 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123907470) has the molecular formula C40H35F2N7O4S and a molecular weight of 747.83 g/mol. Its IUPAC name is 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123907470
• Molecular Formula: C40H35F2N7O4S
• Molecular Weight: 747.83 g/mol
• Exact Mass: 747.24
• IUPAC Name: 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-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(-c3ccc4nc(CN5CCC(C)(F)CC5)n5c6cccc(C#N)c6cc5c4n3)cc12
• InChI: InChI=1S/C40H35F2N7O4S/c1-40(42)14-16-48(17-15-40)22-35-45-30-13-12-29(46-37(30)33-19-26-24(21-43)6-5-7-31(26)49(33)35)27-18-28-34(20-32(27)47(3)54(4,51)52)53-38(36(28)39(50)44-2)23-8-10-25(41)11-9-23/h5-13,18-20H,14-17,22H2,1-4H3,(H,44,50)
• InChIKey: KGKRKWBEXXFXCR-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 136.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.83
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123907470) is 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-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(-c3ccc4nc(CN5CCC(C)(F)CC5)n5c6cccc(C#N)c6cc5c4n3)cc12.

What is the InChIKey of 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is KGKRKWBEXXFXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F2N7O4S/c1-40(42)14-16-48(17-15-40)22-35-45-30-13-12-29(46-37(30)33-19-26-24(21-43)6-5-7-31(26)49(33)35)27-18-28-34(20-32(27)47(3)54(4,51)52)53-38(36(28)39(50)44-2)23-8-10-25(41)11-9-23/h5-13,18-20H,14-17,22H2,1-4H3,(H,44,50).

What are the key properties of 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 747.83 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-cyano-9-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123907470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).