methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

C23H19N7O2 — CID 59199021

IUPACmethyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(-c4cnn(Cc5cccnc5)c4)cccn3n2)cc1
InChIInChI=1S/C23H19N7O2/c1-32-22(31)17-6-8-19(9-7-17)26-23-27-21-20(5-3-11-30(21)28-23)18-13-25-29(15-18)14-16-4-2-10-24-12-16/h2-13,15H,14H2,1H3,(H,26,28)
InChIKeyZAOPUPHYNXNCML-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.57
Rot. Bonds6

About methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (PubChem CID 59199021) has the molecular formula C23H19N7O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
PubChem CID59199021
Molecular FormulaC23H19N7O2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC Namemethyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(-c4cnn(Cc5cccnc5)c4)cccn3n2)cc1
InChIInChI=1S/C23H19N7O2/c1-32-22(31)17-6-8-19(9-7-17)26-23-27-21-20(5-3-11-30(21)28-23)18-13-25-29(15-18)14-16-4-2-10-24-12-16/h2-13,15H,14H2,1H3,(H,26,28)
InChIKeyZAOPUPHYNXNCML-UHFFFAOYSA-N
XLogP3.57
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (CID 59199021) is methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc3c(-c4cnn(Cc5cccnc5)c4)cccn3n2)cc1.
What is the InChIKey of methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The InChIKey is ZAOPUPHYNXNCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2/c1-32-22(31)17-6-8-19(9-7-17)26-23-27-21-20(5-3-11-30(21)28-23)18-13-25-29(15-18)14-16-4-2-10-24-12-16/h2-13,15H,14H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate has a molecular weight of 425.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is sourced from PubChem (CID 59199021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).