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

C26H20F5N5O2 — CID 46842371

IUPAC5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(C(C)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C26H20F5N5O2/c1-3-9-37-15-7-8-16(18(10-15)26(29,30)31)20-11-23(38-35-20)14(2)36-13-22-21(12-32-36)33-25(34-22)17-5-4-6-19(27)24(17)28/h4-8,10-14H,3,9H2,1-2H3
InChIKeyIICMJQMKOJTKRO-UHFFFAOYSA-N
MW529.47 g/mol
LogP6.80
Rot. Bonds7

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

5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 46842371) has the molecular formula C26H20F5N5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID46842371
Molecular FormulaC26H20F5N5O2
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC Name5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(C(C)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C26H20F5N5O2/c1-3-9-37-15-7-8-16(18(10-15)26(29,30)31)20-11-23(38-35-20)14(2)36-13-22-21(12-32-36)33-25(34-22)17-5-4-6-19(27)24(17)28/h4-8,10-14H,3,9H2,1-2H3
InChIKeyIICMJQMKOJTKRO-UHFFFAOYSA-N
XLogP6.80
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 46842371) is 5-[1-[2-(2,3-difluorophenyl)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-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is CCCOc1ccc(-c2cc(C(C)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is IICMJQMKOJTKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N5O2/c1-3-9-37-15-7-8-16(18(10-15)26(29,30)31)20-11-23(38-35-20)14(2)36-13-22-21(12-32-36)33-25(34-22)17-5-4-6-19(27)24(17)28/h4-8,10-14H,3,9H2,1-2H3.
What are the key properties of 5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 529.47 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 46842371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).