5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide

C19H21F5N6O4S2 — CID 156649323

About 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide

5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide (PubChem CID 156649323) has the molecular formula C19H21F5N6O4S2 and a molecular weight of 556.54 g/mol. Its IUPAC name is 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide
• PubChem CID: 156649323
• Molecular Formula: C19H21F5N6O4S2
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.10
• IUPAC Name: 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1cc(C(=O)NOCCSC)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C
• InChI: InChI=1S/C19H21F5N6O4S2/c1-4-36(32,33)13-8-11(16(31)29-34-5-6-35-3)9-25-15(13)30-10(2)7-12-14(28-30)27-17(26-12)18(20,21)19(22,23)24/h7-10H,4-6H2,1-3H3,(H,29,31)(H,26,27,28)
• InChIKey: NBKMVNOPVJVYDQ-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide?

The IUPAC name of 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide (CID 156649323) is 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide.

What is the SMILES notation for 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide?

The canonical SMILES for 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide is CCS(=O)(=O)c1cc(C(=O)NOCCSC)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C.

What is the InChIKey of 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide?

The InChIKey is NBKMVNOPVJVYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F5N6O4S2/c1-4-36(32,33)13-8-11(16(31)29-34-5-6-35-3)9-25-15(13)30-10(2)7-12-14(28-30)27-17(26-12)18(20,21)19(22,23)24/h7-10H,4-6H2,1-3H3,(H,29,31)(H,26,27,28).

What are the key properties of 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide?

5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide has a molecular weight of 556.54 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 156649323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).