ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate

C22H20F3N5O4 — CID 163666636

IUPACethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(C)c(-c2noc(-c3cn4nc(C(F)(F)F)ccc4n3)n2)cc1C
InChIInChI=1S/C22H20F3N5O4/c1-5-32-21(31)13(4)33-16-9-11(2)14(8-12(16)3)19-27-20(34-29-19)15-10-30-18(26-15)7-6-17(28-30)22(23,24)25/h6-10,13H,5H2,1-4H3
InChIKeyIZAYREWFPYCCAG-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate

ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate (PubChem CID 163666636) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate
PubChem CID163666636
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Nameethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(C)c(-c2noc(-c3cn4nc(C(F)(F)F)ccc4n3)n2)cc1C
InChIInChI=1S/C22H20F3N5O4/c1-5-32-21(31)13(4)33-16-9-11(2)14(8-12(16)3)19-27-20(34-29-19)15-10-30-18(26-15)7-6-17(28-30)22(23,24)25/h6-10,13H,5H2,1-4H3
InChIKeyIZAYREWFPYCCAG-UHFFFAOYSA-N
XLogP4.41
TPSA104.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate (CID 163666636) is ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate is CCOC(=O)C(C)Oc1cc(C)c(-c2noc(-c3cn4nc(C(F)(F)F)ccc4n3)n2)cc1C.
What is the InChIKey of ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate?
The InChIKey is IZAYREWFPYCCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-5-32-21(31)13(4)33-16-9-11(2)14(8-12(16)3)19-27-20(34-29-19)15-10-30-18(26-15)7-6-17(28-30)22(23,24)25/h6-10,13H,5H2,1-4H3.
What are the key properties of ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate?
ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate has a molecular weight of 475.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dimethyl-4-[5-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoate is sourced from PubChem (CID 163666636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).