[1-[[8-(1H-imidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate

C35H36F3N7O3 — CID 137296959

About [1-[[8-(1H-imidazol-5-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-(1H-imidazol-5-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 137296959) has the molecular formula C35H36F3N7O3 and a molecular weight of 659.71 g/mol. Its IUPAC name is [1-[[8-(1H-imidazol-5-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-(1H-imidazol-5-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: 137296959
• Molecular Formula: C35H36F3N7O3
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.28
• IUPAC Name: [1-[[8-(1H-imidazol-5-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(-c4cnc[nH]4)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
• InChI: InChI=1S/C35H36F3N7O3/c1-23-25(8-5-9-28(23)35(36,37)38)18-31-30(21-43-12-10-26(11-13-43)48-34(46)24-6-3-2-4-7-24)41-33-27(29-20-39-22-40-29)19-32(42-45(31)33)44-14-16-47-17-15-44/h2-9,19-20,22,26H,10-18,21H2,1H3,(H,39,40)
• InChIKey: LQDPMIROLYGWDC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 100.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[[8-(1H-imidazol-5-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-(1H-imidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-4-yl] benzoate (CID 137296959) is [1-[[8-(1H-imidazol-5-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-(1H-imidazol-5-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-(1H-imidazol-5-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(-c4cnc[nH]4)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.

What is the InChIKey of [1-[[8-(1H-imidazol-5-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 LQDPMIROLYGWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O3/c1-23-25(8-5-9-28(23)35(36,37)38)18-31-30(21-43-12-10-26(11-13-43)48-34(46)24-6-3-2-4-7-24)41-33-27(29-20-39-22-40-29)19-32(42-45(31)33)44-14-16-47-17-15-44/h2-9,19-20,22,26H,10-18,21H2,1H3,(H,39,40).

What are the key properties of [1-[[8-(1H-imidazol-5-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-(1H-imidazol-5-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 659.71 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[8-(1H-imidazol-5-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 137296959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).