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

C38H34F2N6O4S — CID 118595523

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

5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 118595523) has the molecular formula C38H34F2N6O4S and a molecular weight of 708.79 g/mol. Its IUPAC name is 5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 118595523
• Molecular Formula: C38H34F2N6O4S
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.23
• IUPAC Name: 5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-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(CN5CC[C@@H](C)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C38H34F2N6O4S/c1-21-14-15-45(19-21)20-34-42-29-13-12-28(43-36(29)32-17-24-27(40)6-5-7-30(24)46(32)34)25-16-26-33(18-31(25)44(3)51(4,48)49)50-37(35(26)38(47)41-2)22-8-10-23(39)11-9-22/h5-13,16-18,21H,14-15,19-20H2,1-4H3,(H,41,47)/t21-/m1/s1
• InChIKey: HXFWUWWPRIZEPN-OAQYLSRUSA-N
• XLogP: 6.99
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 118595523) is 5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-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(CN5CC[C@@H](C)C5)n5c6cccc(F)c6cc5c4n3)cc12.

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

The InChIKey is HXFWUWWPRIZEPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C38H34F2N6O4S/c1-21-14-15-45(19-21)20-34-42-29-13-12-28(43-36(29)32-17-24-27(40)6-5-7-30(24)46(32)34)25-16-26-33(18-31(25)44(3)51(4,48)49)50-37(35(26)38(47)41-2)22-8-10-23(39)11-9-22/h5-13,16-18,21H,14-15,19-20H2,1-4H3,(H,41,47)/t21-/m1/s1.

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

5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 708.79 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118595523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).