5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C36H32F2N6O4S — CID 144679801

About 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144679801) has the molecular formula C36H32F2N6O4S and a molecular weight of 682.75 g/mol. Its IUPAC name is 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 144679801
• Molecular Formula: C36H32F2N6O4S
• Molecular Weight: 682.75 g/mol
• Exact Mass: 682.22
• IUPAC Name: 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CCN(C)Cc1nc2ccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)nc2c2cc3c(F)cccc3n12
• InChI: InChI=1S/C36H32F2N6O4S/c1-6-42(3)19-32-40-27-15-14-26(41-34(27)30-17-22-25(38)8-7-9-28(22)44(30)32)23-16-24-31(18-29(23)43(4)49(5,46)47)48-35(33(24)36(45)39-2)20-10-12-21(37)13-11-20/h7-18H,6,19H2,1-5H3,(H,39,45)
• InChIKey: QBWUQJAXVFOLIX-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.75
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 144679801) is 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CCN(C)Cc1nc2ccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)nc2c2cc3c(F)cccc3n12.

What is the InChIKey of 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is QBWUQJAXVFOLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N6O4S/c1-6-42(3)19-32-40-27-15-14-26(41-34(27)30-17-22-25(38)8-7-9-28(22)44(30)32)23-16-24-31(18-29(23)43(4)49(5,46)47)48-35(33(24)36(45)39-2)20-10-12-21(37)13-11-20/h7-18H,6,19H2,1-5H3,(H,39,45).

What are the key properties of 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 682.75 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144679801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).