N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C22H28N6O2 — CID 20903694

IUPACN-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc1
InChIInChI=1S/C22H28N6O2/c1-3-30-18-6-4-17(5-7-18)23-22(29)11-10-20-25-24-19-8-9-21(26-28(19)20)27-14-12-16(2)13-15-27/h4-9,16H,3,10-15H2,1-2H3,(H,23,29)
InChIKeyIJIXRXYFVFIBAM-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.33
Rot. Bonds7

About N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20903694) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID20903694
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc1
InChIInChI=1S/C22H28N6O2/c1-3-30-18-6-4-17(5-7-18)23-22(29)11-10-20-25-24-19-8-9-21(26-28(19)20)27-14-12-16(2)13-15-27/h4-9,16H,3,10-15H2,1-2H3,(H,23,29)
InChIKeyIJIXRXYFVFIBAM-UHFFFAOYSA-N
XLogP3.33
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20903694) is N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is IJIXRXYFVFIBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-30-18-6-4-17(5-7-18)23-22(29)11-10-20-25-24-19-8-9-21(26-28(19)20)27-14-12-16(2)13-15-27/h4-9,16H,3,10-15H2,1-2H3,(H,23,29).
What are the key properties of N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 408.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20903694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).