N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide

C26H21FN6O5S — CID 176547897

About N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide

N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 176547897) has the molecular formula C26H21FN6O5S and a molecular weight of 548.56 g/mol. Its IUPAC name is N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide
• PubChem CID: 176547897
• Molecular Formula: C26H21FN6O5S
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide
• SMILES: CCOC1=NC(c2nc3nnc(NS(=O)(=O)Cc4ccc(F)cc4)cc3n2-c2c(O)cccc2OC)=C=C=C1
• InChI: InChI=1S/C26H21FN6O5S/c1-3-38-23-9-4-6-18(28-23)26-29-25-19(33(26)24-20(34)7-5-8-21(24)37-2)14-22(30-31-25)32-39(35,36)15-16-10-12-17(27)13-11-16/h5,7-14,34H,3,15H2,1-2H3,(H,30,32)
• InChIKey: AGKNVEBHLQGKLA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 140.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide?

The IUPAC name of N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide (CID 176547897) is N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide.

What is the SMILES notation for N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide?

The canonical SMILES for N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide is CCOC1=NC(c2nc3nnc(NS(=O)(=O)Cc4ccc(F)cc4)cc3n2-c2c(O)cccc2OC)=C=C=C1.

What is the InChIKey of N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide?

The InChIKey is AGKNVEBHLQGKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O5S/c1-3-38-23-9-4-6-18(28-23)26-29-25-19(33(26)24-20(34)7-5-8-21(24)37-2)14-22(30-31-25)32-39(35,36)15-16-10-12-17(27)13-11-16/h5,7-14,34H,3,15H2,1-2H3,(H,30,32).

What are the key properties of N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide?

N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 548.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 176547897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).