2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C41H33F3N6O4S — CID 146557729

About 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 146557729) has the molecular formula C41H33F3N6O4S and a molecular weight of 762.81 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 146557729
• Molecular Formula: C41H33F3N6O4S
• Molecular Weight: 762.81 g/mol
• Exact Mass: 762.22
• IUPAC Name: 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC[C@]6(C=C7C[C@@H]76)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C41H33F3N6O4S/c1-45-40(51)37-26-15-25(33(48(2)55(3,52)53)17-35(26)54-39(37)23-8-7-22(42)14-29(23)44)30-9-10-31-38(47-30)34-16-24-28(43)5-4-6-32(24)50(34)36(46-31)19-49-12-11-41(20-49)18-21-13-27(21)41/h4-10,14-18,27H,11-13,19-20H2,1-3H3,(H,45,51)/t27-,41-/m0/s1
• InChIKey: HUHMRLPHDRWIRX-JNGYJVBXSA-N
• XLogP: 7.44
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.81
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 146557729) is 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC[C@]6(C=C7C[C@@H]76)C5)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is HUHMRLPHDRWIRX-JNGYJVBXSA-N. The full InChI is InChI=1S/C41H33F3N6O4S/c1-45-40(51)37-26-15-25(33(48(2)55(3,52)53)17-35(26)54-39(37)23-8-7-22(42)14-29(23)44)30-9-10-31-38(47-30)34-16-24-28(43)5-4-6-32(24)50(34)36(46-31)19-49-12-11-41(20-49)18-21-13-27(21)41/h4-10,14-18,27H,11-13,19-20H2,1-3H3,(H,45,51)/t27-,41-/m0/s1.

What are the key properties of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 762.81 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-5-[15-fluoro-9-[[(3R,4S)-spiro[bicyclo[2.1.0]pent-1-ene-3,3'-pyrrolidine]-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 146557729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).