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

C25H19F4N5O2 — CID 46840218

IUPAC5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(Cn3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C25H19F4N5O2/c1-2-9-35-15-7-8-17(19(10-15)25(27,28)29)21-11-16(36-33-21)13-34-14-23-22(12-30-34)31-24(32-23)18-5-3-4-6-20(18)26/h3-8,10-12,14H,2,9,13H2,1H3
InChIKeyYWSIWPUJXQLEPF-UHFFFAOYSA-N
MW497.45 g/mol
LogP6.09
Rot. Bonds7

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

5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 46840218) has the molecular formula C25H19F4N5O2 and a molecular weight of 497.45 g/mol. Its IUPAC name is 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID46840218
Molecular FormulaC25H19F4N5O2
Molecular Weight497.45 g/mol
Exact Mass497.15
IUPAC Name5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(Cn3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C25H19F4N5O2/c1-2-9-35-15-7-8-17(19(10-15)25(27,28)29)21-11-16(36-33-21)13-34-14-23-22(12-30-34)31-24(32-23)18-5-3-4-6-20(18)26/h3-8,10-12,14H,2,9,13H2,1H3
InChIKeyYWSIWPUJXQLEPF-UHFFFAOYSA-N
XLogP6.09
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 46840218) is 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is CCCOc1ccc(-c2cc(Cn3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is YWSIWPUJXQLEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O2/c1-2-9-35-15-7-8-17(19(10-15)25(27,28)29)21-11-16(36-33-21)13-34-14-23-22(12-30-34)31-24(32-23)18-5-3-4-6-20(18)26/h3-8,10-12,14H,2,9,13H2,1H3.
What are the key properties of 5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 497.45 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 46840218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).