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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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).