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

C31H25F2N4O5S+ — CID 140603385

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

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 140603385) has the molecular formula C31H25F2N4O5S+ and a molecular weight of 603.63 g/mol. Its IUPAC name is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 140603385
• Molecular Formula: C31H25F2N4O5S+
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.15
• IUPAC Name: 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(-c4nc5[nH+]cccc5o4)c3)cc12
• InChI: InChI=1S/C31H24F2N4O5S/c1-34-30(38)27-23-16-22(19-5-3-6-20(15-19)31-36-29-25(42-31)7-4-13-35-29)24(37(14-12-32)43(2,39)40)17-26(23)41-28(27)18-8-10-21(33)11-9-18/h3-11,13,15-17H,12,14H2,1-2H3,(H,34,38)/p+1
• InChIKey: WELIDKCQSFJGGI-UHFFFAOYSA-O
• XLogP: 5.62
• TPSA: 119.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 140603385) is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(-c4nc5[nH+]cccc5o4)c3)cc12.

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

The InChIKey is WELIDKCQSFJGGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H24F2N4O5S/c1-34-30(38)27-23-16-22(19-5-3-6-20(15-19)31-36-29-25(42-31)7-4-13-35-29)24(37(14-12-32)43(2,39)40)17-26(23)41-28(27)18-8-10-21(33)11-9-18/h3-11,13,15-17H,12,14H2,1-2H3,(H,34,38)/p+1.

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

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 603.63 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 140603385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).