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

C22H12F5N5O — CID 25204594

IUPAC5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cc(C(F)(F)F)ccc1-c1cc(Cn2cc3nc(-c4ccccc4F)nc-3cn2)on1
InChIInChI=1S/C22H12F5N5O/c23-16-4-2-1-3-15(16)21-29-19-9-28-32(11-20(19)30-21)10-13-8-18(31-33-13)14-6-5-12(7-17(14)24)22(25,26)27/h1-9,11H,10H2
InChIKeyKDYPZCUJVGBOKH-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.45
Rot. Bonds4

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

5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 25204594) has the molecular formula C22H12F5N5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID25204594
Molecular FormulaC22H12F5N5O
Molecular Weight457.36 g/mol
Exact Mass457.10
IUPAC Name5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cc(C(F)(F)F)ccc1-c1cc(Cn2cc3nc(-c4ccccc4F)nc-3cn2)on1
InChIInChI=1S/C22H12F5N5O/c23-16-4-2-1-3-15(16)21-29-19-9-28-32(11-20(19)30-21)10-13-8-18(31-33-13)14-6-5-12(7-17(14)24)22(25,26)27/h1-9,11H,10H2
InChIKeyKDYPZCUJVGBOKH-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

3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25138344
5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-methylphenyl)-1,2-oxazole
CID 143746841
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25203974
3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole
CID 86628732
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840672
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)-1,2-oxazole
CID 25204666
5-[[2-(3-chloro-2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 59130668
5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-butyl-N-ethylimidazo[4,5-d]pyridazin-2-amine
CID 89162504
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46840538
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole
CID 25204597
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 89201577
3-(4-bromo-2-fluorophenyl)-5-[[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
CID 59130798

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole (CID 25204594) is 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cc(C(F)(F)F)ccc1-c1cc(Cn2cc3nc(-c4ccccc4F)nc-3cn2)on1.
What is the InChIKey of 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is KDYPZCUJVGBOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5N5O/c23-16-4-2-1-3-15(16)21-29-19-9-28-32(11-20(19)30-21)10-13-8-18(31-33-13)14-6-5-12(7-17(14)24)22(25,26)27/h1-9,11H,10H2.
What are the key properties of 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-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-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 25204594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).