N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide

C22H20FN5O3 — CID 121057923

IUPACN-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C22H20FN5O3/c1-30-18-4-2-3-15(13-18)14-20(29)24-11-12-31-21-10-9-19-25-26-22(28(19)27-21)16-5-7-17(23)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,24,29)
InChIKeyJIINKHZOWBWNGC-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.68
Rot. Bonds8

About N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide

N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide (PubChem CID 121057923) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
PubChem CID121057923
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC NameN-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C22H20FN5O3/c1-30-18-4-2-3-15(13-18)14-20(29)24-11-12-31-21-10-9-19-25-26-22(28(19)27-21)16-5-7-17(23)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,24,29)
InChIKeyJIINKHZOWBWNGC-UHFFFAOYSA-N
XLogP2.68
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
CID 42109225
2-fluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109264
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
3,4-difluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109267
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
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methoxypyridine-3-carboxamide
CID 121057982
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
N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 42109279
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-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-indol-1-ylacetamide
CID 121057947
1-(4-fluorophenyl)-3-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
CID 42109959
2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059415

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide (CID 121057923) is N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1.
What is the InChIKey of N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is JIINKHZOWBWNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-30-18-4-2-3-15(13-18)14-20(29)24-11-12-31-21-10-9-19-25-26-22(28(19)27-21)16-5-7-17(23)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,24,29).
What are the key properties of N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide?
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 421.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 121057923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).