ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

C28H24F5N5O4 — CID 123541333

About ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 123541333) has the molecular formula C28H24F5N5O4 and a molecular weight of 589.52 g/mol. Its IUPAC name is ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• PubChem CID: 123541333
• Molecular Formula: C28H24F5N5O4
• Molecular Weight: 589.52 g/mol
• Exact Mass: 589.17
• IUPAC Name: ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)OCC)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H24F5N5O4/c1-3-12-41-16-8-9-17(18(13-16)28(31,32)33)20-14-23(42-36-20)25(27(39)40-4-2)37-15-34-26-22(37)10-11-38(35-26)21-7-5-6-19(29)24(21)30/h5-11,13-15,25,35H,3-4,12H2,1-2H3
• InChIKey: JJXGKURCSMDEDF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The IUPAC name of ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 123541333) is ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The canonical SMILES for ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OCC)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1.

What is the InChIKey of ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The InChIKey is JJXGKURCSMDEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N5O4/c1-3-12-41-16-8-9-17(18(13-16)28(31,32)33)20-14-23(42-36-20)25(27(39)40-4-2)37-15-34-26-22(37)10-11-38(35-26)21-7-5-6-19(29)24(21)30/h5-11,13-15,25,35H,3-4,12H2,1-2H3.

What are the key properties of ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 589.52 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 123541333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).