5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H27FN4O7S — CID 53464896

About 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 53464896) has the molecular formula C32H27FN4O7S and a molecular weight of 630.65 g/mol. Its IUPAC name is 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 53464896
• Molecular Formula: C32H27FN4O7S
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.16
• IUPAC Name: 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-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(-c3cc(OC)c(OC)c(-c4nc5ncccc5o4)c3)cc12
• InChI: InChI=1S/C32H27FN4O7S/c1-34-31(38)27-21-15-20(23(37(2)45(5,39)40)16-25(21)43-28(27)17-8-10-19(33)11-9-17)18-13-22(29(42-4)26(14-18)41-3)32-36-30-24(44-32)7-6-12-35-30/h6-16H,1-5H3,(H,34,38)
• InChIKey: BPHCSFFWTFAMGE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 137.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 53464896) is 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-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(-c3cc(OC)c(OC)c(-c4nc5ncccc5o4)c3)cc12.

What is the InChIKey of 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is BPHCSFFWTFAMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O7S/c1-34-31(38)27-21-15-20(23(37(2)45(5,39)40)16-25(21)43-28(27)17-8-10-19(33)11-9-17)18-13-22(29(42-4)26(14-18)41-3)32-36-30-24(44-32)7-6-12-35-30/h6-16H,1-5H3,(H,34,38).

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

5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 630.65 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53464896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).