3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride

C32H35ClF5N7O3 — CID 87252980

About 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride

3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride (PubChem CID 87252980) has the molecular formula C32H35ClF5N7O3 and a molecular weight of 696.12 g/mol. Its IUPAC name is 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride.

Molecular Properties

• Compound Name: 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride
• PubChem CID: 87252980
• Molecular Formula: C32H35ClF5N7O3
• Molecular Weight: 696.12 g/mol
• Exact Mass: 695.24
• IUPAC Name: 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)NCCC[N+](C)(C)C)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1.[Cl-]
• InChI: InChI=1S/C32H34F5N7O3.ClH/c1-5-16-46-20-10-11-21(22(17-20)32(35,36)37)24-18-27(47-41-24)29(31(45)38-13-7-15-44(2,3)4)42-19-39-30-26(42)12-14-43(40-30)25-9-6-8-23(33)28(25)34;/h6,8-12,14,17-19,29,40H,5,7,13,15-16H2,1-4H3;1H
• InChIKey: IXKYNDRLABXHSW-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 97.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.12
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride?

The IUPAC name of 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride (CID 87252980) is 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride.

What is the SMILES notation for 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride?

The canonical SMILES for 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride is CCCOc1ccc(-c2cc(C(C(=O)NCCC[N+](C)(C)C)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1.[Cl-].

What is the InChIKey of 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride?

The InChIKey is IXKYNDRLABXHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F5N7O3.ClH/c1-5-16-46-20-10-11-21(22(17-20)32(35,36)37)24-18-27(47-41-24)29(31(45)38-13-7-15-44(2,3)4)42-19-39-30-26(42)12-14-43(40-30)25-9-6-8-23(33)28(25)34;/h6,8-12,14,17-19,29,40H,5,7,13,15-16H2,1-4H3;1H.

What are the key properties of 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride?

3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride has a molecular weight of 696.12 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride is sourced from PubChem (CID 87252980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).