5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole

C21H12F5N6O+ — CID 86575981

IUPAC5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(C(F)(F)F)nc5)no4)cc3[nH]2)c1F
InChIInChI=1S/C21H11F5N6O/c22-14-3-1-2-13(19(14)23)20-29-16-8-28-32(10-17(16)30-20)9-12-6-15(31-33-12)11-4-5-18(27-7-11)21(24,25)26/h1-8,10H,9H2/p+1
InChIKeyTZLUKZKODKJDPM-UHFFFAOYSA-O
MW459.36 g/mol
LogP4.31
Rot. Bonds4

About 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole (PubChem CID 86575981) has the molecular formula C21H12F5N6O+ and a molecular weight of 459.36 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole
PubChem CID86575981
Molecular FormulaC21H12F5N6O+
Molecular Weight459.36 g/mol
Exact Mass459.10
IUPAC Name5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(C(F)(F)F)nc5)no4)cc3[nH]2)c1F
InChIInChI=1S/C21H11F5N6O/c22-14-3-1-2-13(19(14)23)20-29-16-8-28-32(10-17(16)30-20)9-12-6-15(31-33-12)11-4-5-18(27-7-11)21(24,25)26/h1-8,10H,9H2/p+1
InChIKeyTZLUKZKODKJDPM-UHFFFAOYSA-O
XLogP4.31
TPSA84.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole with MolForge

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Related Compounds

US11098041, Example 144
CID 121249690
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
CID 11670647
5-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 25138344
3-(4-Chlorophenyl)-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25204930
2-(2,3-Difluoro-phenyl)-5-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 46848900
2-(2,3-Difluoro-phenyl)-5-[3-(5-propoxy-pyrazin-2-yl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 46850224
2-(2,3-Difluoro-phenyl)-5-[3-(4-methoxy-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 57616049
5-[3-(4-Butyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616056
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 57616066
5-{1-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-yl]-ethyl}-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616067
2-(2,3-Difluoro-phenyl)-5-[3-(6-trifluoromethyl-pyridin-3-yl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 57616084
2-(2,3-Difluoro-phenyl)-5-(3-p-tolyl-isoxazol-5-ylmethyl)-5H-imidazo[4,5-d]pyridazine
CID 57616106

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-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole (CID 86575981) is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole is Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(C(F)(F)F)nc5)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-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole?
The InChIKey is TZLUKZKODKJDPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H11F5N6O/c22-14-3-1-2-13(19(14)23)20-29-16-8-28-32(10-17(16)30-20)9-12-6-15(31-33-12)11-4-5-18(27-7-11)21(24,25)26/h1-8,10H,9H2/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-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole 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 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole is sourced from PubChem (CID 86575981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).