5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C37H32F2N6O5S — CID 86304646

About 5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 86304646) has the molecular formula C37H32F2N6O5S and a molecular weight of 710.76 g/mol. Its IUPAC name is 5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 86304646
• Molecular Formula: C37H32F2N6O5S
• Molecular Weight: 710.76 g/mol
• Exact Mass: 710.21
• IUPAC Name: 5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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(-c3cc4c(cn3)nc(CN3CC[C@@H](O)C3)n3c5cccc(F)c5cc43)cc12
• InChI: InChI=1S/C37H32F2N6O5S/c1-40-37(47)35-26-13-24(31(43(2)51(3,48)49)16-33(26)50-36(35)20-7-9-21(38)10-8-20)28-14-25-29(17-41-28)42-34(19-44-12-11-22(46)18-44)45-30-6-4-5-27(39)23(30)15-32(25)45/h4-10,13-17,22,46H,11-12,18-19H2,1-3H3,(H,40,47)/t22-/m1/s1
• InChIKey: OASJUWWXPJMQSJ-JOCHJYFZSA-N
• XLogP: 5.72
• TPSA: 133.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.76
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 86304646) is 5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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(-c3cc4c(cn3)nc(CN3CC[C@@H](O)C3)n3c5cccc(F)c5cc43)cc12.

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

The InChIKey is OASJUWWXPJMQSJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H32F2N6O5S/c1-40-37(47)35-26-13-24(31(43(2)51(3,48)49)16-33(26)50-36(35)20-7-9-21(38)10-8-20)28-14-25-29(17-41-28)42-34(19-44-12-11-22(46)18-44)45-30-6-4-5-27(39)23(30)15-32(25)45/h4-10,13-17,22,46H,11-12,18-19H2,1-3H3,(H,40,47)/t22-/m1/s1.

What are the key properties of 5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 710.76 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86304646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).