5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

C32H26F3N5O4S — CID 71509418

About 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71509418) has the molecular formula C32H26F3N5O4S and a molecular weight of 633.65 g/mol. Its IUPAC name is 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 71509418
• Molecular Formula: C32H26F3N5O4S
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.17
• IUPAC Name: 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cnnc(-c4cc5c(F)cccc5[nH]4)c3)cc12
• InChI: InChI=1S/C32H26F3N5O4S/c1-36-32(41)30-23-14-21(19-13-27(39-37-17-19)26-15-22-24(35)5-3-6-25(22)38-26)28(40(12-4-11-33)45(2,42)43)16-29(23)44-31(30)18-7-9-20(34)10-8-18/h3,5-10,13-17,38H,4,11-12H2,1-2H3,(H,36,41)
• InChIKey: MLESDEUEEVCZGK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide (CID 71509418) is 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cnnc(-c4cc5c(F)cccc5[nH]4)c3)cc12.

What is the InChIKey of 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is MLESDEUEEVCZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O4S/c1-36-32(41)30-23-14-21(19-13-27(39-37-17-19)26-15-22-24(35)5-3-6-25(22)38-26)28(40(12-4-11-33)45(2,42)43)16-29(23)44-31(30)18-7-9-20(34)10-8-18/h3,5-10,13-17,38H,4,11-12H2,1-2H3,(H,36,41).

What are the key properties of 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?

5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 633.65 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).