2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide

C29H23FN6O4S — CID 89436534

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide (PubChem CID 89436534) has the molecular formula C29H23FN6O4S and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide
• PubChem CID: 89436534
• Molecular Formula: C29H23FN6O4S
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnnc(-c4cc5ncccc5[nH]4)c3)cc12
• InChI: InChI=1S/C29H23FN6O4S/c1-31-29(37)27-20-12-19(17-11-24(35-33-15-17)23-13-22-21(34-23)5-4-10-32-22)25(36(2)41(3,38)39)14-26(20)40-28(27)16-6-8-18(30)9-7-16/h4-15,34H,1-3H3,(H,31,37)
• InChIKey: QKWLRYIXJIHBTF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 134.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide (CID 89436534) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnnc(-c4cc5ncccc5[nH]4)c3)cc12.

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

The InChIKey is QKWLRYIXJIHBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O4S/c1-31-29(37)27-20-12-19(17-11-24(35-33-15-17)23-13-22-21(34-23)5-4-10-32-22)25(36(2)41(3,38)39)14-26(20)40-28(27)16-6-8-18(30)9-7-16/h4-15,34H,1-3H3,(H,31,37).

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89436534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).