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

C31H24F2N4O6S — CID 53464894

About 5-[3-fluoro-4-methoxy-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-fluoro-4-methoxy-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 53464894) has the molecular formula C31H24F2N4O6S and a molecular weight of 618.62 g/mol. Its IUPAC name is 5-[3-fluoro-4-methoxy-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-fluoro-4-methoxy-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: 53464894
• Molecular Formula: C31H24F2N4O6S
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.14
• IUPAC Name: 5-[3-fluoro-4-methoxy-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(F)c(OC)c(-c4nc5ncccc5o4)c3)cc12
• InChI: InChI=1S/C31H24F2N4O6S/c1-34-30(38)26-20-14-19(17-12-21(28(41-3)22(33)13-17)31-36-29-24(43-31)6-5-11-35-29)23(37(2)44(4,39)40)15-25(20)42-27(26)16-7-9-18(32)10-8-16/h5-15H,1-4H3,(H,34,38)
• InChIKey: NLKGKESAYIDUTE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 127.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-methoxy-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-fluoro-4-methoxy-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 53464894) is 5-[3-fluoro-4-methoxy-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-fluoro-4-methoxy-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-fluoro-4-methoxy-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(F)c(OC)c(-c4nc5ncccc5o4)c3)cc12.

What is the InChIKey of 5-[3-fluoro-4-methoxy-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 NLKGKESAYIDUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O6S/c1-34-30(38)26-20-14-19(17-12-21(28(41-3)22(33)13-17)31-36-29-24(43-31)6-5-11-35-29)23(37(2)44(4,39)40)15-25(20)42-27(26)16-7-9-18(32)10-8-16/h5-15H,1-4H3,(H,34,38).

What are the key properties of 5-[3-fluoro-4-methoxy-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-fluoro-4-methoxy-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 618.62 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-methoxy-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 53464894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).