ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate

C21H22ClN5O3 — CID 53203214

IUPACethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(c3nnc4c(Cl)cccn34)C2)cc1
InChIInChI=1S/C21H22ClN5O3/c1-2-30-20(29)14-7-9-16(10-8-14)23-19(28)15-5-3-11-26(13-15)21-25-24-18-17(22)6-4-12-27(18)21/h4,6-10,12,15H,2-3,5,11,13H2,1H3,(H,23,28)
InChIKeyAJXJLULXFAAQND-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.41
Rot. Bonds5

About ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate

ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 53203214) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate
PubChem CID53203214
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Nameethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(c3nnc4c(Cl)cccn34)C2)cc1
InChIInChI=1S/C21H22ClN5O3/c1-2-30-20(29)14-7-9-16(10-8-14)23-19(28)15-5-3-11-26(13-15)21-25-24-18-17(22)6-4-12-27(18)21/h4,6-10,12,15H,2-3,5,11,13H2,1H3,(H,23,28)
InChIKeyAJXJLULXFAAQND-UHFFFAOYSA-N
XLogP3.41
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate (CID 53203214) is ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCCN(c3nnc4c(Cl)cccn34)C2)cc1.
What is the InChIKey of ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is AJXJLULXFAAQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-2-30-20(29)14-7-9-16(10-8-14)23-19(28)15-5-3-11-26(13-15)21-25-24-18-17(22)6-4-12-27(18)21/h4,6-10,12,15H,2-3,5,11,13H2,1H3,(H,23,28).
What are the key properties of ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate?
ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 427.89 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 53203214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).