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

C27H16F5N6O+ — CID 91594541

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

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 91594541) has the molecular formula C27H16F5N6O+ and a molecular weight of 535.46 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
• PubChem CID: 91594541
• Molecular Formula: C27H16F5N6O+
• Molecular Weight: 535.46 g/mol
• Exact Mass: 535.13
• IUPAC Name: 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
• SMILES: Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6cccnc6)cc5C(F)(F)F)no4)cc3[nH]2)c1F
• InChI: InChI=1S/C27H15F5N6O/c28-21-5-1-4-19(25(21)29)26-35-23-12-34-38(14-24(23)36-26)13-17-10-22(37-39-17)18-7-6-15(9-20(18)27(30,31)32)16-3-2-8-33-11-16/h1-12,14H,13H2/p+1
• InChIKey: FLEPTRLJTFBBAX-UHFFFAOYSA-O
• XLogP: 5.97
• TPSA: 84.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	5.97
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 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole?

The IUPAC name of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 91594541) is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole.

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

The canonical SMILES for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6cccnc6)cc5C(F)(F)F)no4)cc3[nH]2)c1F.

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

The InChIKey is FLEPTRLJTFBBAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H15F5N6O/c28-21-5-1-4-19(25(21)29)26-35-23-12-34-38(14-24(23)36-26)13-17-10-22(37-39-17)18-7-6-15(9-20(18)27(30,31)32)16-3-2-8-33-11-16/h1-12,14H,13H2/p+1.

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

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 535.46 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 91594541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).