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

C22H16F2N5O2+ — CID 86576031

IUPAC5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(C[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)cc1
InChIInChI=1S/C22H15F2N5O2/c1-30-14-7-5-13(6-8-14)18-9-15(31-28-18)11-29-12-20-19(10-25-29)26-22(27-20)16-3-2-4-17(23)21(16)24/h2-10,12H,11H2,1H3/p+1
InChIKeyHFIRKVPACFMJHQ-UHFFFAOYSA-O
MW420.40 g/mol
LogP3.90
Rot. Bonds5

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

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 86576031) has the molecular formula C22H16F2N5O2+ and a molecular weight of 420.40 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
PubChem CID86576031
Molecular FormulaC22H16F2N5O2+
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(C[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)cc1
InChIInChI=1S/C22H15F2N5O2/c1-30-14-7-5-13(6-8-14)18-9-15(31-28-18)11-29-12-20-19(10-25-29)26-22(27-20)16-3-2-4-17(23)21(16)24/h2-10,12H,11H2,1H3/p+1
InChIKeyHFIRKVPACFMJHQ-UHFFFAOYSA-O
XLogP3.90
TPSA80.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024302
5-(8-methoxy-3H-imidazo[4,5-c]quinolin-2-yl)-3-methyl-1,2-oxazole
CID 135433823
2-(2,3-Difluorophenyl)-5-[[3-[2-(trifluoromethyl)-4-propoxyphenyl]isoxazole-5-yl]methyl]-5H-imidazo[4,5-d]pyridazine
CID 46700886
2-(2,3-Difluoro-phenyl)-5-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 46848900
methyl [2-(2,3-difluorophenyl)-5H-imidazo[4,5-d]pyridazin-5-yl]{3-[4-(propyloxy)-2-(trifluoromethyl)phenyl]-5-isoxazolyl}acetate
CID 50995010
3-hydroxypropyl [2-(2,3-difluorophenyl)-5H-imidazo[4,5-d]pyridazin-5-yl]{3-[4-(propyloxy)-2-(trifluoromethyl)phenyl]-5-isoxazolyl}acetate
CID 50995193
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
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
3-[[2-(2,3-Difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-5-(4-propoxyphenyl)isoxazole
CID 57616136
8-(1-((5-(4-methoxyphenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 44406328

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-methoxyphenyl)-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-methoxyphenyl)-1,2-oxazole (CID 86576031) is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2cc(C[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)cc1.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is HFIRKVPACFMJHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15F2N5O2/c1-30-14-7-5-13(6-8-14)18-9-15(31-28-18)11-29-12-20-19(10-25-29)26-22(27-20)16-3-2-4-17(23)21(16)24/h2-10,12H,11H2,1H3/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-methoxyphenyl)-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 420.40 g/mol, XLogP of 3.90, 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-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 86576031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).