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

C20H17F3N6O4 — CID 42623339

IUPAC3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(C(=O)NCC(F)(F)F)n2)c1
InChIInChI=1S/C20H17F3N6O4/c1-31-5-6-32-14-8-12(15-10-29-16(26-15)3-2-4-25-29)7-13(9-14)17-27-19(33-28-17)18(30)24-11-20(21,22)23/h2-4,7-10H,5-6,11H2,1H3,(H,24,30)
InChIKeyAKNJHOUGTCCDSA-UHFFFAOYSA-N
MW462.39 g/mol
LogP2.76
Rot. Bonds8

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

3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 42623339) has the molecular formula C20H17F3N6O4 and a molecular weight of 462.39 g/mol. Its IUPAC name is 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID42623339
Molecular FormulaC20H17F3N6O4
Molecular Weight462.39 g/mol
Exact Mass462.13
IUPAC Name3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(C(=O)NCC(F)(F)F)n2)c1
InChIInChI=1S/C20H17F3N6O4/c1-31-5-6-32-14-8-12(15-10-29-16(26-15)3-2-4-25-29)7-13(9-14)17-27-19(33-28-17)18(30)24-11-20(21,22)23/h2-4,7-10H,5-6,11H2,1H3,(H,24,30)
InChIKeyAKNJHOUGTCCDSA-UHFFFAOYSA-N
XLogP2.76
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide (CID 42623339) is 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide is COCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(C(=O)NCC(F)(F)F)n2)c1.
What is the InChIKey of 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is AKNJHOUGTCCDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O4/c1-31-5-6-32-14-8-12(15-10-29-16(26-15)3-2-4-25-29)7-13(9-14)17-27-19(33-28-17)18(30)24-11-20(21,22)23/h2-4,7-10H,5-6,11H2,1H3,(H,24,30).
What are the key properties of 3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 462.39 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 42623339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).