3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C21H12F5N6O+ — CID 90815807

About 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 90815807) has the molecular formula C21H12F5N6O+ and a molecular weight of 459.36 g/mol. Its IUPAC name is 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 90815807
• Molecular Formula: C21H12F5N6O+
• Molecular Weight: 459.36 g/mol
• Exact Mass: 459.10
• IUPAC Name: 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• SMILES: Fc1cccc(-c2nc3cn[n+](Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)cc3[nH]2)c1F
• InChI: InChI=1S/C21H11F5N6O/c22-14-3-1-2-13(18(14)23)19-28-15-8-27-32(9-16(15)29-19)10-17-30-20(33-31-17)11-4-6-12(7-5-11)21(24,25)26/h1-9H,10H2/p+1
• InChIKey: NQHZZGRZTJIUAR-UHFFFAOYSA-O
• XLogP: 4.31
• TPSA: 84.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.36
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 90815807) is 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Fc1cccc(-c2nc3cn[n+](Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)cc3[nH]2)c1F.

What is the InChIKey of 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The InChIKey is NQHZZGRZTJIUAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H11F5N6O/c22-14-3-1-2-13(18(14)23)19-28-15-8-27-32(9-16(15)29-19)10-17-30-20(33-31-17)11-4-6-12(7-5-11)21(24,25)26/h1-9H,10H2/p+1.

What are the key properties of 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 459.36 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90815807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).