5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C38H33F3N6O4S — CID 118595600

About 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 118595600) has the molecular formula C38H33F3N6O4S and a molecular weight of 726.78 g/mol. Its IUPAC name is 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 118595600
• Molecular Formula: C38H33F3N6O4S
• Molecular Weight: 726.78 g/mol
• Exact Mass: 726.22
• IUPAC Name: 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5C[C@H](F)[C@@H](F)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C38H33F3N6O4S/c1-20-8-10-21(11-9-20)37-35(38(48)42-2)24-14-23(31(16-33(24)51-37)45(3)52(4,49)50)28-12-13-29-36(44-28)32-15-22-25(39)6-5-7-30(22)47(32)34(43-29)19-46-17-26(40)27(41)18-46/h5-16,26-27H,17-19H2,1-4H3,(H,42,48)/t26-,27-/m0/s1
• InChIKey: UBVAAAYIICVOPF-SVBPBHIXSA-N
• XLogP: 6.81
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.78
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 118595600) is 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5C[C@H](F)[C@@H](F)C5)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is UBVAAAYIICVOPF-SVBPBHIXSA-N. The full InChI is InChI=1S/C38H33F3N6O4S/c1-20-8-10-21(11-9-20)37-35(38(48)42-2)24-14-23(31(16-33(24)51-37)45(3)52(4,49)50)28-12-13-29-36(44-28)32-15-22-25(39)6-5-7-30(22)47(32)34(43-29)19-46-17-26(40)27(41)18-46/h5-16,26-27H,17-19H2,1-4H3,(H,42,48)/t26-,27-/m0/s1.

What are the key properties of 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 726.78 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118595600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).