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

C31H26FN5O5S — CID 89436528

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

2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89436528) has the molecular formula C31H26FN5O5S and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 89436528
• Molecular Formula: C31H26FN5O5S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.16
• IUPAC Name: 2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-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(-c4cc5c(OC)cccc5[nH]4)cnn3)cc12
• InChI: InChI=1S/C31H26FN5O5S/c1-33-31(38)29-22-13-20(25-12-18(16-34-36-25)24-14-21-23(35-24)6-5-7-27(21)41-3)26(37(2)43(4,39)40)15-28(22)42-30(29)17-8-10-19(32)11-9-17/h5-16,35H,1-4H3,(H,33,38)
• InChIKey: ZZHRFLVOQXQXTB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 130.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89436528) is 2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-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(-c4cc5c(OC)cccc5[nH]4)cnn3)cc12.

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

The InChIKey is ZZHRFLVOQXQXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O5S/c1-33-31(38)29-22-13-20(25-12-18(16-34-36-25)24-14-21-23(35-24)6-5-7-27(21)41-3)26(37(2)43(4,39)40)15-28(22)42-30(29)17-8-10-19(32)11-9-17/h5-16,35H,1-4H3,(H,33,38).

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

2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[5-(4-methoxy-1H-indol-2-yl)pyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89436528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).