5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C35H26F2N4O5S — CID 123687950

About 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123687950) has the molecular formula C35H26F2N4O5S and a molecular weight of 652.68 g/mol. Its IUPAC name is 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123687950
• Molecular Formula: C35H26F2N4O5S
• Molecular Weight: 652.68 g/mol
• Exact Mass: 652.16
• IUPAC Name: 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-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(-c3ccc(C4(C#N)CC4)c(-c4nc5c(F)cccc5o4)c3)cc12
• InChI: InChI=1S/C35H26F2N4O5S/c1-39-33(42)30-24-16-22(27(41(2)47(3,43)44)17-29(24)45-32(30)19-7-10-21(36)11-8-19)20-9-12-25(35(18-38)13-14-35)23(15-20)34-40-31-26(37)5-4-6-28(31)46-34/h4-12,15-17H,13-14H2,1-3H3,(H,39,42)
• InChIKey: IWCMDEPCCXCEAA-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 129.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.68
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123687950) is 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-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(-c3ccc(C4(C#N)CC4)c(-c4nc5c(F)cccc5o4)c3)cc12.

What is the InChIKey of 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is IWCMDEPCCXCEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F2N4O5S/c1-39-33(42)30-24-16-22(27(41(2)47(3,43)44)17-29(24)45-32(30)19-7-10-21(36)11-8-19)20-9-12-25(35(18-38)13-14-35)23(15-20)34-40-31-26(37)5-4-6-28(31)46-34/h4-12,15-17H,13-14H2,1-3H3,(H,39,42).

What are the key properties of 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 652.68 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123687950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).