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

C20H20ClN5O3 — CID 53203219

IUPACmethyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCCN(c3nnc4c(Cl)cccn34)C2)c1
InChIInChI=1S/C20H20ClN5O3/c1-29-19(28)13-5-2-7-15(11-13)22-18(27)14-6-3-9-25(12-14)20-24-23-17-16(21)8-4-10-26(17)20/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3,(H,22,27)
InChIKeyAFUZBAGBSZRUCP-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.02
Rot. Bonds4

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

methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 53203219) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate
PubChem CID53203219
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Namemethyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCCN(c3nnc4c(Cl)cccn34)C2)c1
InChIInChI=1S/C20H20ClN5O3/c1-29-19(28)13-5-2-7-15(11-13)22-18(27)14-6-3-9-25(12-14)20-24-23-17-16(21)8-4-10-26(17)20/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3,(H,22,27)
InChIKeyAFUZBAGBSZRUCP-UHFFFAOYSA-N
XLogP3.02
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate (CID 53203219) is methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCCN(c3nnc4c(Cl)cccn34)C2)c1.
What is the InChIKey of methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is AFUZBAGBSZRUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-29-19(28)13-5-2-7-15(11-13)22-18(27)14-6-3-9-25(12-14)20-24-23-17-16(21)8-4-10-26(17)20/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3,(H,22,27).
What are the key properties of methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate?
methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 413.87 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 53203219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).