4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

C21H19N5O2 — CID 59199136

IUPAC4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESCC(C)c1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)ccn1
InChIInChI=1S/C21H19N5O2/c1-13(2)18-12-15(9-10-22-18)17-4-3-11-26-19(17)24-21(25-26)23-16-7-5-14(6-8-16)20(27)28/h3-13H,1-2H3,(H,23,25)(H,27,28)
InChIKeyYQFDZCQBFKFMCM-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.36
Rot. Bonds5

About 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (PubChem CID 59199136) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
PubChem CID59199136
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESCC(C)c1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)ccn1
InChIInChI=1S/C21H19N5O2/c1-13(2)18-12-15(9-10-22-18)17-4-3-11-26-19(17)24-21(25-26)23-16-7-5-14(6-8-16)20(27)28/h3-13H,1-2H3,(H,23,25)(H,27,28)
InChIKeyYQFDZCQBFKFMCM-UHFFFAOYSA-N
XLogP4.36
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (CID 59199136) is 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is CC(C)c1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)ccn1.
What is the InChIKey of 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The InChIKey is YQFDZCQBFKFMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13(2)18-12-15(9-10-22-18)17-4-3-11-26-19(17)24-21(25-26)23-16-7-5-14(6-8-16)20(27)28/h3-13H,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid has a molecular weight of 373.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2-propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is sourced from PubChem (CID 59199136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).