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

C21H18FN5O2 — CID 91920011

IUPAC2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
SMILESCOc1ccc(-c2ccc3nnc(CNC(=O)Cc4cccc(F)c4)n3n2)cc1
InChIInChI=1S/C21H18FN5O2/c1-29-17-7-5-15(6-8-17)18-9-10-19-24-25-20(27(19)26-18)13-23-21(28)12-14-3-2-4-16(22)11-14/h2-11H,12-13H2,1H3,(H,23,28)
InChIKeyLDVWNBWUIQIJJN-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.80
Rot. Bonds6

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

2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide (PubChem CID 91920011) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
PubChem CID91920011
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
SMILESCOc1ccc(-c2ccc3nnc(CNC(=O)Cc4cccc(F)c4)n3n2)cc1
InChIInChI=1S/C21H18FN5O2/c1-29-17-7-5-15(6-8-17)18-9-10-19-24-25-20(27(19)26-18)13-23-21(28)12-14-3-2-4-16(22)11-14/h2-11H,12-13H2,1H3,(H,23,28)
InChIKeyLDVWNBWUIQIJJN-UHFFFAOYSA-N
XLogP2.80
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-(2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 24895172
5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 11595759
N,N-Diethyl-(2-(4-(2-(18F)fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-A)pyrimidine-3-YL)acetamide
CID 23582365
2-(2-(4-(3-fluoropropoxy)phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 24895170
2-{2-[4-(Cyclobutyloxy)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-N,N-diethylacetamide
CID 70495740
2-(5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625545
2-(5,7-diethyl-2-(4-(2-fluoroethoxy)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625548
N,N-diethyl-2-[2-(4-methoxyphenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]acetamide
CID 44197007
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44454940
2-[5,7-dimethyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731294
N,N-diethyl-2-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 118731295

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide (CID 91920011) is 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide is COc1ccc(-c2ccc3nnc(CNC(=O)Cc4cccc(F)c4)n3n2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The InChIKey is LDVWNBWUIQIJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-29-17-7-5-15(6-8-17)18-9-10-19-24-25-20(27(19)26-18)13-23-21(28)12-14-3-2-4-16(22)11-14/h2-11H,12-13H2,1H3,(H,23,28).
What are the key properties of 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide has a molecular weight of 391.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide is sourced from PubChem (CID 91920011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).