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

C21H18FN5O3 — CID 91909380

IUPAC2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
SMILESCOc1ccc(-c2ccc3nnc(CNC(=O)COc4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C21H18FN5O3/c1-29-16-6-2-14(3-7-16)18-10-11-19-24-25-20(27(19)26-18)12-23-21(28)13-30-17-8-4-15(22)5-9-17/h2-11H,12-13H2,1H3,(H,23,28)
InChIKeySVWQCHGSBWQMIS-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.63
Rot. Bonds7

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

2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide (PubChem CID 91909380) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
PubChem CID91909380
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
SMILESCOc1ccc(-c2ccc3nnc(CNC(=O)COc4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C21H18FN5O3/c1-29-16-6-2-14(3-7-16)18-10-11-19-24-25-20(27(19)26-18)12-23-21(28)13-30-17-8-4-15(22)5-9-17/h2-11H,12-13H2,1H3,(H,23,28)
InChIKeySVWQCHGSBWQMIS-UHFFFAOYSA-N
XLogP2.63
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide (CID 91909380) is 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide is COc1ccc(-c2ccc3nnc(CNC(=O)COc4ccc(F)cc4)n3n2)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The InChIKey is SVWQCHGSBWQMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-29-16-6-2-14(3-7-16)18-10-11-19-24-25-20(27(19)26-18)12-23-21(28)13-30-17-8-4-15(22)5-9-17/h2-11H,12-13H2,1H3,(H,23,28).
What are the key properties of 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide has a molecular weight of 407.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide is sourced from PubChem (CID 91909380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).