[1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate

C37H41F3N8O5S — CID 134302059

About [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate

[1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate (PubChem CID 134302059) has the molecular formula C37H41F3N8O5S and a molecular weight of 766.85 g/mol. Its IUPAC name is [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate.

Molecular Properties

• Compound Name: [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate
• PubChem CID: 134302059
• Molecular Formula: C37H41F3N8O5S
• Molecular Weight: 766.85 g/mol
• Exact Mass: 766.29
• IUPAC Name: [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate
• SMILES: Cc1c(Cc2c(CN3CCC(OC(=O)c4ccccc4)CC3)nc3c(-c4cn(S(=O)(=O)N(C)C)cn4)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
• InChI: InChI=1S/C37H41F3N8O5S/c1-25-27(10-7-11-30(25)37(38,39)40)20-33-32(22-45-14-12-28(13-15-45)53-36(49)26-8-5-4-6-9-26)42-35-29(31-23-47(24-41-31)54(50,51)44(2)3)21-34(43-48(33)35)46-16-18-52-19-17-46/h4-11,21,23-24,28H,12-20,22H2,1-3H3
• InChIKey: WPKRYDHTTFZVPB-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 127.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.85
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate?

The IUPAC name of [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate (CID 134302059) is [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate.

What is the SMILES notation for [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate?

The canonical SMILES for [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate is Cc1c(Cc2c(CN3CCC(OC(=O)c4ccccc4)CC3)nc3c(-c4cn(S(=O)(=O)N(C)C)cn4)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.

What is the InChIKey of [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate?

The InChIKey is WPKRYDHTTFZVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N8O5S/c1-25-27(10-7-11-30(25)37(38,39)40)20-33-32(22-45-14-12-28(13-15-45)53-36(49)26-8-5-4-6-9-26)42-35-29(31-23-47(24-41-31)54(50,51)44(2)3)21-34(43-48(33)35)46-16-18-52-19-17-46/h4-11,21,23-24,28H,12-20,22H2,1-3H3.

What are the key properties of [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate?

[1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate has a molecular weight of 766.85 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[8-[1-(dimethylsulfamoyl)imidazol-4-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate is sourced from PubChem (CID 134302059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).