methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate

C20H21F5N6O4S2 — CID 167179655

About methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate

methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate (PubChem CID 167179655) has the molecular formula C20H21F5N6O4S2 and a molecular weight of 568.55 g/mol. Its IUPAC name is methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate.

Molecular Properties

• Compound Name: methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate
• PubChem CID: 167179655
• Molecular Formula: C20H21F5N6O4S2
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.10
• IUPAC Name: methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate
• SMILES: CCS(=O)(=O)c1cc(/C(=N/OCCSC)OC)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
• InChI: InChI=1S/C20H21F5N6O4S2/c1-5-37(32,33)13-8-11(18(34-3)30-35-6-7-36-4)10-26-15(13)17-27-12-9-14(19(21,22)20(23,24)25)28-29-16(12)31(17)2/h8-10H,5-7H2,1-4H3/b30-18-
• InChIKey: WTCJTCBSWQWSEB-YKQZZPSBSA-N
• XLogP: 3.56
• TPSA: 121.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate?

The IUPAC name of methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate (CID 167179655) is methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate.

What is the SMILES notation for methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate?

The canonical SMILES for methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate is CCS(=O)(=O)c1cc(/C(=N/OCCSC)OC)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.

What is the InChIKey of methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate?

The InChIKey is WTCJTCBSWQWSEB-YKQZZPSBSA-N. The full InChI is InChI=1S/C20H21F5N6O4S2/c1-5-37(32,33)13-8-11(18(34-3)30-35-6-7-36-4)10-26-15(13)17-27-12-9-14(19(21,22)20(23,24)25)28-29-16(12)31(17)2/h8-10H,5-7H2,1-4H3/b30-18-.

What are the key properties of methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate?

methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate has a molecular weight of 568.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate is sourced from PubChem (CID 167179655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).