3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C18H14F3N5O3 — CID 42623173

IUPAC3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H14F3N5O3/c1-27-5-6-28-13-8-11(14-10-26-15(23-14)3-2-4-22-26)7-12(9-13)16-24-17(29-25-16)18(19,20)21/h2-4,7-10H,5-6H2,1H3
InChIKeyXHNHQZXUVYGKNU-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.49
Rot. Bonds6

About 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 42623173) has the molecular formula C18H14F3N5O3 and a molecular weight of 405.34 g/mol. Its IUPAC name is 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID42623173
Molecular FormulaC18H14F3N5O3
Molecular Weight405.34 g/mol
Exact Mass405.10
IUPAC Name3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H14F3N5O3/c1-27-5-6-28-13-8-11(14-10-26-15(23-14)3-2-4-22-26)7-12(9-13)16-24-17(29-25-16)18(19,20)21/h2-4,7-10H,5-6H2,1H3
InChIKeyXHNHQZXUVYGKNU-UHFFFAOYSA-N
XLogP3.49
TPSA87.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 42623173) is 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is COCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is XHNHQZXUVYGKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3/c1-27-5-6-28-13-8-11(14-10-26-15(23-14)3-2-4-22-26)7-12(9-13)16-24-17(29-25-16)18(19,20)21/h2-4,7-10H,5-6H2,1H3.
What are the key properties of 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 405.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42623173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).