5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C37H30F4N6O4S — CID 78318813

About 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 78318813) has the molecular formula C37H30F4N6O4S and a molecular weight of 730.74 g/mol. Its IUPAC name is 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 78318813
• Molecular Formula: C37H30F4N6O4S
• Molecular Weight: 730.74 g/mol
• Exact Mass: 730.20
• IUPAC Name: 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-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(CCN5CC(F)C5)n5c(cc6c(F)ccc(F)c65)c4n3)cc12
• InChI: InChI=1S/C37H30F4N6O4S/c1-42-37(48)33-24-14-23(29(45(2)52(3,49)50)16-31(24)51-36(33)19-4-6-20(38)7-5-19)27-10-11-28-34(44-27)30-15-22-25(40)8-9-26(41)35(22)47(30)32(43-28)12-13-46-17-21(39)18-46/h4-11,14-16,21H,12-13,17-18H2,1-3H3,(H,42,48)
• InChIKey: YKQZVJZNEUNOSM-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 78318813) is 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-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(CCN5CC(F)C5)n5c(cc6c(F)ccc(F)c65)c4n3)cc12.

What is the InChIKey of 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is YKQZVJZNEUNOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F4N6O4S/c1-42-37(48)33-24-14-23(29(45(2)52(3,49)50)16-31(24)51-36(33)19-4-6-20(38)7-5-19)27-10-11-28-34(44-27)30-15-22-25(40)8-9-26(41)35(22)47(30)32(43-28)12-13-46-17-21(39)18-46/h4-11,14-16,21H,12-13,17-18H2,1-3H3,(H,42,48).

What are the key properties of 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 730.74 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).