3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide

C21H18FN5O2 — CID 91893490

IUPAC3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1F
InChIInChI=1S/C21H18FN5O2/c1-13-3-5-14(6-4-13)17-8-10-19-24-25-20(27(19)26-17)12-23-21(28)15-7-9-18(29-2)16(22)11-15/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyLSFZZJJVABYYQS-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.18
Rot. Bonds5

About 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide

3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide (PubChem CID 91893490) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
PubChem CID91893490
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1F
InChIInChI=1S/C21H18FN5O2/c1-13-3-5-14(6-4-13)17-8-10-19-24-25-20(27(19)26-17)12-23-21(28)15-7-9-18(29-2)16(22)11-15/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyLSFZZJJVABYYQS-UHFFFAOYSA-N
XLogP3.18
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide with MolForge

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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
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
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 44406043
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-cyclopropyl-4-[6-(3-fluoro-4-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735277
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
N,N-diethyl-2-[2-(4-methoxyphenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]acetamide
CID 44197007
2-[5,7-dimethyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731294

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide (CID 91893490) is 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The InChIKey is LSFZZJJVABYYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-13-3-5-14(6-4-13)17-8-10-19-24-25-20(27(19)26-17)12-23-21(28)15-7-9-18(29-2)16(22)11-15/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide has a molecular weight of 391.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide is sourced from PubChem (CID 91893490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).