1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide

C21H23FN6O3 — CID 121058112

IUPAC1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)CC1
InChIInChI=1S/C21H23FN6O3/c1-14(29)27-10-7-15(8-11-27)21(30)23-9-12-31-19-6-5-18-24-25-20(28(18)26-19)16-3-2-4-17(22)13-16/h2-6,13,15H,7-12H2,1H3,(H,23,30)
InChIKeyBDRCZNZVSRIFQW-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.68
Rot. Bonds6

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

1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide (PubChem CID 121058112) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide
PubChem CID121058112
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)CC1
InChIInChI=1S/C21H23FN6O3/c1-14(29)27-10-7-15(8-11-27)21(30)23-9-12-31-19-6-5-18-24-25-20(28(18)26-19)16-3-2-4-17(22)13-16/h2-6,13,15H,7-12H2,1H3,(H,23,30)
InChIKeyBDRCZNZVSRIFQW-UHFFFAOYSA-N
XLogP1.68
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.68
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

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
4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 121058105
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-propylthiadiazole-5-carboxamide
CID 121058107
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-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
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
2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
CID 121059394
2-(2,4-difluorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059403
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
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-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 121059249
3,4-difluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109267

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide (CID 121058112) is 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)CC1.
What is the InChIKey of 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide?
The InChIKey is BDRCZNZVSRIFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-14(29)27-10-7-15(8-11-27)21(30)23-9-12-31-19-6-5-18-24-25-20(28(18)26-19)16-3-2-4-17(22)13-16/h2-6,13,15H,7-12H2,1H3,(H,23,30).
What are the key properties of 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide?
1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121058112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).