5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C33H28N6O4S — CID 126486549

About 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486549) has the molecular formula C33H28N6O4S and a molecular weight of 604.69 g/mol. Its IUPAC name is 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 126486549
• Molecular Formula: C33H28N6O4S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.19
• IUPAC Name: 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnnc(-c4cc5c(C#N)cccc5n4C)c3)cc12
• InChI: InChI=1S/C33H28N6O4S/c1-19-9-11-20(12-10-19)32-31(33(40)35-2)25-14-23(28(16-30(25)43-32)39(4)44(5,41)42)22-13-26(37-36-18-22)29-15-24-21(17-34)7-6-8-27(24)38(29)3/h6-16,18H,1-5H3,(H,35,40)
• InChIKey: JKVHLKIBOWCSNL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 134.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486549) is 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnnc(-c4cc5c(C#N)cccc5n4C)c3)cc12.

What is the InChIKey of 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is JKVHLKIBOWCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O4S/c1-19-9-11-20(12-10-19)32-31(33(40)35-2)25-14-23(28(16-30(25)43-32)39(4)44(5,41)42)22-13-26(37-36-18-22)29-15-24-21(17-34)7-6-8-27(24)38(29)3/h6-16,18H,1-5H3,(H,35,40).

What are the key properties of 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 604.69 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-cyano-1-methylindol-2-yl)pyridazin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).