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

C20H13F2N7O2 — CID 46850226

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole
SMILESCOc1ncc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cn1
InChIInChI=1S/C20H13F2N7O2/c1-30-20-23-6-11(7-24-20)15-5-12(31-28-15)9-29-10-17-16(8-25-29)26-19(27-17)13-3-2-4-14(21)18(13)22/h2-8,10H,9H2,1H3
InChIKeyWPNULQGNEPPYCM-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.22
Rot. Bonds5

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

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole (PubChem CID 46850226) has the molecular formula C20H13F2N7O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole
PubChem CID46850226
Molecular FormulaC20H13F2N7O2
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole
SMILESCOc1ncc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cn1
InChIInChI=1S/C20H13F2N7O2/c1-30-20-23-6-11(7-24-20)15-5-12(31-28-15)9-29-10-17-16(8-25-29)26-19(27-17)13-3-2-4-14(21)18(13)22/h2-8,10H,9H2,1H3
InChIKeyWPNULQGNEPPYCM-UHFFFAOYSA-N
XLogP3.22
TPSA104.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
CID 90446095
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
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267517

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole (CID 46850226) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole is COc1ncc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cn1.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole?
The InChIKey is WPNULQGNEPPYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7O2/c1-30-20-23-6-11(7-24-20)15-5-12(31-28-15)9-29-10-17-16(8-25-29)26-19(27-17)13-3-2-4-14(21)18(13)22/h2-8,10H,9H2,1H3.
What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole has a molecular weight of 421.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(2-methoxypyrimidin-5-yl)-1,2-oxazole is sourced from PubChem (CID 46850226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).