1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea

C54H56F13N21O9S3 — CID 161003524

About 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea

1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea (PubChem CID 161003524) has the molecular formula C54H56F13N21O9S3 and a molecular weight of 1486.35 g/mol. Its IUPAC name is 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea
• PubChem CID: 161003524
• Molecular Formula: C54H56F13N21O9S3
• Molecular Weight: 1486.35 g/mol
• Exact Mass: 1485.35
• IUPAC Name: 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea
• SMILES: CCS(=O)(=O)c1ccc(N(C)C(=O)N(C)C)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.CCS(=O)(=O)c1ccc(N(C)C(=O)N(C)C)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.CN(C)C(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
• InChI: InChI=1S/C19H20F5N7O3S.C18H20F3N7O3S.C17H16F5N7O3S/c1-6-35(33,34)11-7-8-13(30(4)17(32)29(2)3)26-14(11)16-25-10-9-12(18(20,21)19(22,23)24)27-28-15(10)31(16)5;1-6-32(30,31)11-7-8-13(27(4)17(29)26(2)3)23-14(11)16-22-10-9-12(18(19,20)21)24-25-15(10)28(16)5;1-28(2)15(30)25-11-6-5-9(33(4,31)32)12(24-11)14-23-8-7-10(16(18,19)17(20,21)22)26-27-13(8)29(14)3/h7-9H,6H2,1-5H3;7-9H,6H2,1-5H3;5-7H,1-4H3,(H,24,25,30)
• InChIKey: TWEVBUGFWXFZJK-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 351.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.35
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea?

The IUPAC name of 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea (CID 161003524) is 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea.

What is the SMILES notation for 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea?

The canonical SMILES for 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea is CCS(=O)(=O)c1ccc(N(C)C(=O)N(C)C)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.CCS(=O)(=O)c1ccc(N(C)C(=O)N(C)C)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.CN(C)C(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1.

What is the InChIKey of 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea?

The InChIKey is TWEVBUGFWXFZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5N7O3S.C18H20F3N7O3S.C17H16F5N7O3S/c1-6-35(33,34)11-7-8-13(30(4)17(32)29(2)3)26-14(11)16-25-10-9-12(18(20,21)19(22,23)24)27-28-15(10)31(16)5;1-6-32(30,31)11-7-8-13(27(4)17(29)26(2)3)23-14(11)16-22-10-9-12(18(19,20)21)24-25-15(10)28(16)5;1-28(2)15(30)25-11-6-5-9(33(4,31)32)12(24-11)14-23-8-7-10(16(18,19)17(20,21)22)26-27-13(8)29(14)3/h7-9H,6H2,1-5H3;7-9H,6H2,1-5H3;5-7H,1-4H3,(H,24,25,30).

What are the key properties of 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea?

1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea has a molecular weight of 1486.35 g/mol, XLogP of 7.92, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea is sourced from PubChem (CID 161003524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).