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

C23H12F7N5O — CID 57616066

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESC1=CC=C(C(=C1)C2=NC3=CN(N=CC3=N2)CC4=CC(=NO4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F
InChIInChI=1S/C23H12F7N5O/c24-17-4-2-1-3-15(17)21-32-19-9-31-35(11-20(19)33-21)10-13-8-18(34-36-13)14-6-5-12(22(25,26)27)7-16(14)23(28,29)30/h1-9,11H,10H2
InChIKeyMEBWOGLBLKUEAA-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.80
Rot. Bonds4

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

3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 57616066) has the molecular formula C23H12F7N5O and a molecular weight of 507.40 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID57616066
Molecular FormulaC23H12F7N5O
Molecular Weight507.40 g/mol
Exact Mass507.09
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESC1=CC=C(C(=C1)C2=NC3=CN(N=CC3=N2)CC4=CC(=NO4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F
InChIInChI=1S/C23H12F7N5O/c24-17-4-2-1-3-15(17)21-32-19-9-31-35(11-20(19)33-21)10-13-8-18(34-36-13)14-6-5-12(22(25,26)27)7-16(14)23(28,29)30/h1-9,11H,10H2
InChIKeyMEBWOGLBLKUEAA-UHFFFAOYSA-N
XLogP4.80
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity755

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 57616066) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)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-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is C1=CC=C(C(=C1)C2=NC3=CN(N=CC3=N2)CC4=CC(=NO4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F.
What is the InChIKey of 3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is MEBWOGLBLKUEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F7N5O/c24-17-4-2-1-3-15(17)21-32-19-9-31-35(11-20(19)33-21)10-13-8-18(34-36-13)14-6-5-12(22(25,26)27)7-16(14)23(28,29)30/h1-9,11H,10H2.
What are the key properties of 3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 507.40 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 57616066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).