6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C36H28F2N4O6S — CID 123815240

About 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 123815240) has the molecular formula C36H28F2N4O6S and a molecular weight of 682.71 g/mol. Its IUPAC name is 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 123815240
• Molecular Formula: C36H28F2N4O6S
• Molecular Weight: 682.71 g/mol
• Exact Mass: 682.17
• IUPAC Name: 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C3CC(C#N)C3)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12
• InChI: InChI=1S/C36H28F2N4O6S/c1-40-35(43)32-25-16-24(21-9-12-29(46-2)26(15-21)36-41-33-27(38)5-4-6-30(33)48-36)28(42(49(3,44)45)23-13-19(14-23)18-39)17-31(25)47-34(32)20-7-10-22(37)11-8-20/h4-12,15-17,19,23H,13-14H2,1-3H3,(H,40,43)
• InChIKey: AWUZXJMNNDQVSN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 138.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 123815240) is 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C3CC(C#N)C3)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12.

What is the InChIKey of 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is AWUZXJMNNDQVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F2N4O6S/c1-40-35(43)32-25-16-24(21-9-12-29(46-2)26(15-21)36-41-33-27(38)5-4-6-30(33)48-36)28(42(49(3,44)45)23-13-19(14-23)18-39)17-31(25)47-34(32)20-7-10-22(37)11-8-20/h4-12,15-17,19,23H,13-14H2,1-3H3,(H,40,43).

What are the key properties of 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 682.71 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-cyanocyclobutyl)-methylsulfonylamino]-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123815240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).