3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

C24H15F6N5O2 — CID 25204046

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCOc1ccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)cc1
InChIInChI=1S/C24H15F6N5O2/c1-36-15-5-2-13(3-6-15)22-32-20-10-31-35(12-21(20)33-22)11-16-9-19(34-37-16)17-7-4-14(23(25,26)27)8-18(17)24(28,29)30/h2-10,12H,11H2,1H3
InChIKeyNIZNSJHCWWUSDA-UHFFFAOYSA-N
MW519.41 g/mol
LogP6.19
Rot. Bonds5

About 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 25204046) has the molecular formula C24H15F6N5O2 and a molecular weight of 519.41 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID25204046
Molecular FormulaC24H15F6N5O2
Molecular Weight519.41 g/mol
Exact Mass519.11
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCOc1ccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)cc1
InChIInChI=1S/C24H15F6N5O2/c1-36-15-5-2-13(3-6-15)22-32-20-10-31-35(12-21(20)33-22)11-16-9-19(34-37-16)17-7-4-14(23(25,26)27)8-18(17)24(28,29)30/h2-10,12H,11H2,1H3
InChIKeyNIZNSJHCWWUSDA-UHFFFAOYSA-N
XLogP6.19
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-Hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 50995382
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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 25204046) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is COc1ccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)cc1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is NIZNSJHCWWUSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6N5O2/c1-36-15-5-2-13(3-6-15)22-32-20-10-31-35(12-21(20)33-22)11-16-9-19(34-37-16)17-7-4-14(23(25,26)27)8-18(17)24(28,29)30/h2-10,12H,11H2,1H3.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 519.41 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 25204046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).