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

C26H21F4N5O2 — CID 46842370

IUPAC5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(C(C)n3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C26H21F4N5O2/c1-3-10-36-16-8-9-17(19(11-16)26(28,29)30)21-12-24(37-34-21)15(2)35-14-23-22(13-31-35)32-25(33-23)18-6-4-5-7-20(18)27/h4-9,11-15H,3,10H2,1-2H3
InChIKeyOHLMTKHATYVJSS-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.66
Rot. Bonds7

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

5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 46842370) has the molecular formula C26H21F4N5O2 and a molecular weight of 511.48 g/mol. Its IUPAC name is 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID46842370
Molecular FormulaC26H21F4N5O2
Molecular Weight511.48 g/mol
Exact Mass511.16
IUPAC Name5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(C(C)n3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C26H21F4N5O2/c1-3-10-36-16-8-9-17(19(11-16)26(28,29)30)21-12-24(37-34-21)15(2)35-14-23-22(13-31-35)32-25(33-23)18-6-4-5-7-20(18)27/h4-9,11-15H,3,10H2,1-2H3
InChIKeyOHLMTKHATYVJSS-UHFFFAOYSA-N
XLogP6.66
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 46842370) is 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is CCCOc1ccc(-c2cc(C(C)n3cc4nc(-c5ccccc5F)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is OHLMTKHATYVJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O2/c1-3-10-36-16-8-9-17(19(11-16)26(28,29)30)21-12-24(37-34-21)15(2)35-14-23-22(13-31-35)32-25(33-23)18-6-4-5-7-20(18)27/h4-9,11-15H,3,10H2,1-2H3.
What are the key properties of 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 511.48 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 46842370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).