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

C23H22FN5O3 — CID 42109225

IUPAC2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
SMILESCCOc1ccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C23H22FN5O3/c1-2-31-19-9-3-16(4-10-19)15-21(30)25-13-14-32-22-12-11-20-26-27-23(29(20)28-22)17-5-7-18(24)8-6-17/h3-12H,2,13-15H2,1H3,(H,25,30)
InChIKeyMCSGEHRXFJECGH-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.07
Rot. Bonds9

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

2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide (PubChem CID 42109225) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
PubChem CID42109225
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
SMILESCCOc1ccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C23H22FN5O3/c1-2-31-19-9-3-16(4-10-19)15-21(30)25-13-14-32-22-12-11-20-26-27-23(29(20)28-22)17-5-7-18(24)8-6-17/h3-12H,2,13-15H2,1H3,(H,25,30)
InChIKeyMCSGEHRXFJECGH-UHFFFAOYSA-N
XLogP3.07
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.07
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

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-(3-methoxyphenyl)acetamide
CID 121057923
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
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-(1H-indol-3-yl)acetamide
CID 121057936
2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059420
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-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18554183
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
2-(4-ethoxyphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059397
2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide
CID 121038442
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 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide (CID 42109225) is 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide is CCOc1ccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The InChIKey is MCSGEHRXFJECGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-2-31-19-9-3-16(4-10-19)15-21(30)25-13-14-32-22-12-11-20-26-27-23(29(20)28-22)17-5-7-18(24)8-6-17/h3-12H,2,13-15H2,1H3,(H,25,30).
What are the key properties of 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide has a molecular weight of 435.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 42109225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).