ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane

C40H41F3N6O3S2 — CID 144679817

About ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane

ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane (PubChem CID 144679817) has the molecular formula C40H41F3N6O3S2 and a molecular weight of 774.94 g/mol. Its IUPAC name is ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane.

Molecular Properties

• Compound Name: ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane
• PubChem CID: 144679817
• Molecular Formula: C40H41F3N6O3S2
• Molecular Weight: 774.94 g/mol
• Exact Mass: 774.26
• IUPAC Name: ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane
• SMILES: CC.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12.CS(C)=O
• InChI: InChI=1S/C36H29F3N6O2S.C2H6OS.C2H6/c1-40-36(46)33-24-13-23(29(43(2)48-3)15-31(24)47-35(33)19-7-9-20(37)10-8-19)26-11-12-27-34(42-26)30-14-22-25(39)5-4-6-28(22)45(30)32(41-27)18-44-16-21(38)17-44;1-4(2)3;1-2/h4-15,21H,16-18H2,1-3H3,(H,40,46);1-2H3;1-2H3
• InChIKey: DMSUHKWPZALXCP-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.94
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane?

The IUPAC name of ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane (CID 144679817) is ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane.

What is the SMILES notation for ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane?

The canonical SMILES for ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane is CC.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12.CS(C)=O.

What is the InChIKey of ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane?

The InChIKey is DMSUHKWPZALXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N6O2S.C2H6OS.C2H6/c1-40-36(46)33-24-13-23(29(43(2)48-3)15-31(24)47-35(33)19-7-9-20(37)10-8-19)26-11-12-27-34(42-26)30-14-22-25(39)5-4-6-28(22)45(30)32(41-27)18-44-16-21(38)17-44;1-4(2)3;1-2/h4-15,21H,16-18H2,1-3H3,(H,40,46);1-2H3;1-2H3.

What are the key properties of ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane?

ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane has a molecular weight of 774.94 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[15-fluoro-9-[(3-fluoroazetidin-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(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane is sourced from PubChem (CID 144679817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).