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

C85H82F23N35O15S5 — CID 158813748

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

1,3-dimethyl-1-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-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-dimethylurea;3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea (PubChem CID 158813748) has the molecular formula C85H82F23N35O15S5 and a molecular weight of 2431.11 g/mol. Its IUPAC name is 1,3-dimethyl-1-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-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-dimethylurea;3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1,3-dimethyl-1-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-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-dimethylurea;3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea
• PubChem CID: 158813748
• Molecular Formula: C85H82F23N35O15S5
• Molecular Weight: 2431.11 g/mol
• Exact Mass: 2429.50
• IUPAC Name: 1,3-dimethyl-1-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-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-dimethylurea;3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea
• SMILES: CCS(=O)(=O)c1ccc(N(C)C(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.CCS(=O)(=O)c1ccc(NC(=O)N(C)C)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.CCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.CNC(=O)N(C)c1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)F)nnc3n2C)n1.CNC(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
• InChI: InChI=1S/2C18H18F5N7O3S.C17H16F5N7O3S.C16H14F5N7O3S.C16H16F3N7O3S/c1-5-34(32,33)10-6-7-12(26-16(31)29(2)3)25-13(10)15-24-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4;1-5-34(32,33)10-6-7-12(29(3)16(31)24-2)26-13(10)15-25-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4;1-4-33(31,32)9-5-6-11(26-15(30)23-2)25-12(9)14-24-8-7-10(16(18,19)17(20,21)22)27-28-13(8)29(14)3;1-22-14(29)25-10-5-4-8(32(3,30)31)11(24-10)13-23-7-6-9(15(17,18)16(19,20)21)26-27-12(7)28(13)2;1-20-15(27)25(2)11-6-5-9(30(4,28)29)12(22-11)14-21-8-7-10(16(17,18)19)23-24-13(8)26(14)3/h6-8H,5H2,1-4H3,(H,25,26,31);6-8H,5H2,1-4H3,(H,24,31);5-7H,4H2,1-3H3,(H2,23,25,26,30);4-6H,1-3H3,(H2,22,24,25,29);5-7H,1-4H3,(H,20,27)
• InChIKey: IUZVCCROURXKLK-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 632.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 22
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2431.11
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-dimethyl-1-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-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-dimethylurea;3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea (CID 158813748) is 1,3-dimethyl-1-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-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-dimethylurea;3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea.

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

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

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

The InChIKey is IUZVCCROURXKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18F5N7O3S.C17H16F5N7O3S.C16H14F5N7O3S.C16H16F3N7O3S/c1-5-34(32,33)10-6-7-12(26-16(31)29(2)3)25-13(10)15-24-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4;1-5-34(32,33)10-6-7-12(29(3)16(31)24-2)26-13(10)15-25-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4;1-4-33(31,32)9-5-6-11(26-15(30)23-2)25-12(9)14-24-8-7-10(16(18,19)17(20,21)22)27-28-13(8)29(14)3;1-22-14(29)25-10-5-4-8(32(3,30)31)11(24-10)13-23-7-6-9(15(17,18)16(19,20)21)26-27-12(7)28(13)2;1-20-15(27)25(2)11-6-5-9(30(4,28)29)12(22-11)14-21-8-7-10(16(17,18)19)23-24-13(8)26(14)3/h6-8H,5H2,1-4H3,(H,25,26,31);6-8H,5H2,1-4H3,(H,24,31);5-7H,4H2,1-3H3,(H2,23,25,26,30);4-6H,1-3H3,(H2,22,24,25,29);5-7H,1-4H3,(H,20,27).

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

1,3-dimethyl-1-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-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-dimethylurea;3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea has a molecular weight of 2431.11 g/mol, XLogP of 12.10, 22 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-1-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-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-dimethylurea;3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea is sourced from PubChem (CID 158813748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).