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

C26H20F5N5O2 — CID 46840668

IUPAC3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCCCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C26H20F5N5O2/c1-2-3-9-37-15-7-8-17(19(10-15)26(29,30)31)21-11-16(38-35-21)13-36-14-23-22(12-32-36)33-25(34-23)18-5-4-6-20(27)24(18)28/h4-8,10-12,14H,2-3,9,13H2,1H3
InChIKeyGLESRIMBKSZBHI-UHFFFAOYSA-N
MW529.47 g/mol
LogP6.62
Rot. Bonds8

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

3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 46840668) has the molecular formula C26H20F5N5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID46840668
Molecular FormulaC26H20F5N5O2
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC Name3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCCCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C26H20F5N5O2/c1-2-3-9-37-15-7-8-17(19(10-15)26(29,30)31)21-11-16(38-35-21)13-36-14-23-22(12-32-36)33-25(34-23)18-5-4-6-20(27)24(18)28/h4-8,10-12,14H,2-3,9,13H2,1H3
InChIKeyGLESRIMBKSZBHI-UHFFFAOYSA-N
XLogP6.62
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 46840668) is 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is CCCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is GLESRIMBKSZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N5O2/c1-2-3-9-37-15-7-8-17(19(10-15)26(29,30)31)21-11-16(38-35-21)13-36-14-23-22(12-32-36)33-25(34-23)18-5-4-6-20(27)24(18)28/h4-8,10-12,14H,2-3,9,13H2,1H3.
What are the key properties of 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 529.47 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butoxy-2-(trifluoromethyl)phenyl]-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 46840668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).