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

C23H28N6O3 — CID 20903809

IUPACethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCC3)nn12
InChIInChI=1S/C23H28N6O3/c1-2-32-23(31)18(16-17-8-4-3-5-9-17)24-22(30)13-12-20-26-25-19-10-11-21(27-29(19)20)28-14-6-7-15-28/h3-5,8-11,18H,2,6-7,12-16H2,1H3,(H,24,30)
InChIKeyICSYARZJSZDETI-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.95
Rot. Bonds9

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

ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate (PubChem CID 20903809) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate
PubChem CID20903809
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Nameethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCC3)nn12
InChIInChI=1S/C23H28N6O3/c1-2-32-23(31)18(16-17-8-4-3-5-9-17)24-22(30)13-12-20-26-25-19-10-11-21(27-29(19)20)28-14-6-7-15-28/h3-5,8-11,18H,2,6-7,12-16H2,1H3,(H,24,30)
InChIKeyICSYARZJSZDETI-UHFFFAOYSA-N
XLogP1.95
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate?
The IUPAC name of ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate (CID 20903809) is ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCC3)nn12.
What is the InChIKey of ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate?
The InChIKey is ICSYARZJSZDETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-2-32-23(31)18(16-17-8-4-3-5-9-17)24-22(30)13-12-20-26-25-19-10-11-21(27-29(19)20)28-14-6-7-15-28/h3-5,8-11,18H,2,6-7,12-16H2,1H3,(H,24,30).
What are the key properties of ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate?
ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate has a molecular weight of 436.52 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]propanoate is sourced from PubChem (CID 20903809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).