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

C24H17F4N5O2 — CID 46840219

IUPAC3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCCOc1ccc(-c2cc(Cn3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N5O2/c1-2-34-14-7-8-16(18(9-14)24(26,27)28)20-10-15(35-32-20)12-33-13-22-21(11-29-33)30-23(31-22)17-5-3-4-6-19(17)25/h3-11,13H,2,12H2,1H3
InChIKeyYWROBPOSRWFOHC-UHFFFAOYSA-N
MW483.43 g/mol
LogP5.70
Rot. Bonds6

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

3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 46840219) has the molecular formula C24H17F4N5O2 and a molecular weight of 483.43 g/mol. Its IUPAC name is 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID46840219
Molecular FormulaC24H17F4N5O2
Molecular Weight483.43 g/mol
Exact Mass483.13
IUPAC Name3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCCOc1ccc(-c2cc(Cn3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N5O2/c1-2-34-14-7-8-16(18(9-14)24(26,27)28)20-10-15(35-32-20)12-33-13-22-21(11-29-33)30-23(31-22)17-5-3-4-6-19(17)25/h3-11,13H,2,12H2,1H3
InChIKeyYWROBPOSRWFOHC-UHFFFAOYSA-N
XLogP5.70
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 46840219) is 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is CCOc1ccc(-c2cc(Cn3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is YWROBPOSRWFOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O2/c1-2-34-14-7-8-16(18(9-14)24(26,27)28)20-10-15(35-32-20)12-33-13-22-21(11-29-33)30-23(31-22)17-5-3-4-6-19(17)25/h3-11,13H,2,12H2,1H3.
What are the key properties of 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 483.43 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 46840219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).