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

C22H19FN6O3 — CID 121058105

IUPAC4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)cc1
InChIInChI=1S/C22H19FN6O3/c1-14(30)25-18-7-5-15(6-8-18)22(31)24-11-12-32-20-10-9-19-26-27-21(29(19)28-20)16-3-2-4-17(23)13-16/h2-10,13H,11-12H2,1H3,(H,24,31)(H,25,30)
InChIKeyKXYRMPAJIMIKIU-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.70
Rot. Bonds7

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

4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide (PubChem CID 121058105) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
PubChem CID121058105
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)cc1
InChIInChI=1S/C22H19FN6O3/c1-14(30)25-18-7-5-15(6-8-18)22(31)24-11-12-32-20-10-9-19-26-27-21(29(19)28-20)16-3-2-4-17(23)13-16/h2-10,13H,11-12H2,1H3,(H,24,31)(H,25,30)
InChIKeyKXYRMPAJIMIKIU-UHFFFAOYSA-N
XLogP2.70
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
CID 42109961
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-propylthiadiazole-5-carboxamide
CID 121058107
3,4-difluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109267
1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide
CID 121058112
4-methoxy-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]benzamide
CID 25283344
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-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
CID 42109300
2-fluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109264
2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
CID 121059394
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide
CID 75118793
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
CID 121058129
2-(2,4-difluorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059403

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide?
The IUPAC name of 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide (CID 121058105) is 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide?
The canonical SMILES for 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide is CC(=O)Nc1ccc(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)cc1.
What is the InChIKey of 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide?
The InChIKey is KXYRMPAJIMIKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c1-14(30)25-18-7-5-15(6-8-18)22(31)24-11-12-32-20-10-9-19-26-27-21(29(19)28-20)16-3-2-4-17(23)13-16/h2-10,13H,11-12H2,1H3,(H,24,31)(H,25,30).
What are the key properties of 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide?
4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide has a molecular weight of 434.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide is sourced from PubChem (CID 121058105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).