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

C24H16F5N5O2 — CID 46840220

IUPAC5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C24H16F5N5O2/c1-2-35-13-6-7-15(17(8-13)24(27,28)29)19-9-14(36-33-19)11-34-12-21-20(10-30-34)31-23(32-21)16-4-3-5-18(25)22(16)26/h3-10,12H,2,11H2,1H3
InChIKeyYOUDWBRWZIPDMF-UHFFFAOYSA-N
MW501.42 g/mol
LogP5.84
Rot. Bonds6

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

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 46840220) has the molecular formula C24H16F5N5O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID46840220
Molecular FormulaC24H16F5N5O2
Molecular Weight501.42 g/mol
Exact Mass501.12
IUPAC Name5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C24H16F5N5O2/c1-2-35-13-6-7-15(17(8-13)24(27,28)29)19-9-14(36-33-19)11-34-12-21-20(10-30-34)31-23(32-21)16-4-3-5-18(25)22(16)26/h3-10,12H,2,11H2,1H3
InChIKeyYOUDWBRWZIPDMF-UHFFFAOYSA-N
XLogP5.84
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 46840220) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is CCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is YOUDWBRWZIPDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N5O2/c1-2-35-13-6-7-15(17(8-13)24(27,28)29)19-9-14(36-33-19)11-34-12-21-20(10-30-34)31-23(32-21)16-4-3-5-18(25)22(16)26/h3-10,12H,2,11H2,1H3.
What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 501.42 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-ethoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 46840220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).