3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide

C21H21FN6O3 — CID 121057941

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
SMILESCc1noc(C)c1CCC(=O)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C21H21FN6O3/c1-13-17(14(2)31-27-13)7-9-19(29)23-11-12-30-20-10-8-18-24-25-21(28(18)26-20)15-3-5-16(22)6-4-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,23,29)
InChIKeyAHWGGSFXUJFACB-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.66
Rot. Bonds8

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide (PubChem CID 121057941) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
PubChem CID121057941
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
SMILESCc1noc(C)c1CCC(=O)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C21H21FN6O3/c1-13-17(14(2)31-27-13)7-9-19(29)23-11-12-30-20-10-8-18-24-25-21(28(18)26-20)15-3-5-16(22)6-4-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,23,29)
InChIKeyAHWGGSFXUJFACB-UHFFFAOYSA-N
XLogP2.66
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
CID 42109225
1-(4-fluorophenyl)-3-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
CID 42109959
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121057923
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 121057898
(E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide
CID 121057985
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(1H-indol-3-yl)acetamide
CID 121057936
2-ethoxy-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109222
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-indol-1-ylacetamide
CID 121057947
3-methyl-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]butanamide
CID 25283366
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 121057957

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide (CID 121057941) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide is Cc1noc(C)c1CCC(=O)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The InChIKey is AHWGGSFXUJFACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-13-17(14(2)31-27-13)7-9-19(29)23-11-12-30-20-10-8-18-24-25-21(28(18)26-20)15-3-5-16(22)6-4-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,23,29).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide has a molecular weight of 424.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide is sourced from PubChem (CID 121057941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).