ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate

C21H24N6O3 — CID 20903786

IUPACethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1
InChIInChI=1S/C21H24N6O3/c1-2-30-21(29)15-5-7-16(8-6-15)22-20(28)12-11-18-24-23-17-9-10-19(25-27(17)18)26-13-3-4-14-26/h5-10H,2-4,11-14H2,1H3,(H,22,28)
InChIKeyXIOWPOLEWBLWOG-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.47
Rot. Bonds7

About ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate

ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate (PubChem CID 20903786) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate
PubChem CID20903786
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Nameethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1
InChIInChI=1S/C21H24N6O3/c1-2-30-21(29)15-5-7-16(8-6-15)22-20(28)12-11-18-24-23-17-9-10-19(25-27(17)18)26-13-3-4-14-26/h5-10H,2-4,11-14H2,1H3,(H,22,28)
InChIKeyXIOWPOLEWBLWOG-UHFFFAOYSA-N
XLogP2.47
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate (CID 20903786) is ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1.
What is the InChIKey of ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?
The InChIKey is XIOWPOLEWBLWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-2-30-21(29)15-5-7-16(8-6-15)22-20(28)12-11-18-24-23-17-9-10-19(25-27(17)18)26-13-3-4-14-26/h5-10H,2-4,11-14H2,1H3,(H,22,28).
What are the key properties of ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?
ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate has a molecular weight of 408.46 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 20903786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).