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

C22H12F5N5O — CID 46848900

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)no4)cc-3n2)c1F
InChIInChI=1S/C22H12F5N5O/c23-16-3-1-2-15(20(16)24)21-29-18-9-28-32(11-19(18)30-21)10-14-8-17(31-33-14)12-4-6-13(7-5-12)22(25,26)27/h1-9,11H,10H2
InChIKeyFKDLIJGPHIKXLU-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.45
Rot. Bonds4

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

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 46848900) has the molecular formula C22H12F5N5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID46848900
Molecular FormulaC22H12F5N5O
Molecular Weight457.36 g/mol
Exact Mass457.10
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)no4)cc-3n2)c1F
InChIInChI=1S/C22H12F5N5O/c23-16-3-1-2-15(20(16)24)21-29-18-9-28-32(11-19(18)30-21)10-14-8-17(31-33-14)12-4-6-13(7-5-12)22(25,26)27/h1-9,11H,10H2
InChIKeyFKDLIJGPHIKXLU-UHFFFAOYSA-N
XLogP5.45
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-2-propanol
CID 86269973
3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
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-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-(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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole (CID 46848900) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)no4)cc-3n2)c1F.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is FKDLIJGPHIKXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5N5O/c23-16-3-1-2-15(20(16)24)21-29-18-9-28-32(11-19(18)30-21)10-14-8-17(31-33-14)12-4-6-13(7-5-12)22(25,26)27/h1-9,11H,10H2.
What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 457.36 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-[4-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 46848900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).