5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C35H31FN6O6S — CID 121317563

About 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 121317563) has the molecular formula C35H31FN6O6S and a molecular weight of 682.73 g/mol. Its IUPAC name is 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 121317563
• Molecular Formula: C35H31FN6O6S
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.20
• IUPAC Name: 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(-c2cc3c(C#N)cccc3n2CCOC)c(=O)n(C)n1
• InChI: InChI=1S/C35H31FN6O6S/c1-5-49(45,46)40-28-18-31-26(32(34(43)38-2)33(48-31)20-9-11-22(36)12-10-20)15-24(28)27-16-25(35(44)41(3)39-27)30-17-23-21(19-37)7-6-8-29(23)42(30)13-14-47-4/h6-12,15-18,40H,5,13-14H2,1-4H3,(H,38,43)
• InChIKey: BJGXLPLOMRIMPA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 161.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 121317563) is 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(-c2cc3c(C#N)cccc3n2CCOC)c(=O)n(C)n1.

What is the InChIKey of 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is BJGXLPLOMRIMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN6O6S/c1-5-49(45,46)40-28-18-31-26(32(34(43)38-2)33(48-31)20-9-11-22(36)12-10-20)15-24(28)27-16-25(35(44)41(3)39-27)30-17-23-21(19-37)7-6-8-29(23)42(30)13-14-47-4/h6-12,15-18,40H,5,13-14H2,1-4H3,(H,38,43).

What are the key properties of 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 682.73 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121317563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).