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

C22H22N6O2 — CID 59199165

IUPAC4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCCC5)c4)cccn3n2)cc1
InChIInChI=1S/C22H22N6O2/c29-21(30)15-8-10-17(11-9-15)24-22-25-20-19(7-4-12-27(20)26-22)16-13-23-28(14-16)18-5-2-1-3-6-18/h4,7-14,18H,1-3,5-6H2,(H,24,26)(H,29,30)
InChIKeyILLVVCCWYJBGMD-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.54
Rot. Bonds5

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

4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (PubChem CID 59199165) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
PubChem CID59199165
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCCC5)c4)cccn3n2)cc1
InChIInChI=1S/C22H22N6O2/c29-21(30)15-8-10-17(11-9-15)24-22-25-20-19(7-4-12-27(20)26-22)16-13-23-28(14-16)18-5-2-1-3-6-18/h4,7-14,18H,1-3,5-6H2,(H,24,26)(H,29,30)
InChIKeyILLVVCCWYJBGMD-UHFFFAOYSA-N
XLogP4.54
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (CID 59199165) is 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCCC5)c4)cccn3n2)cc1.
What is the InChIKey of 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The InChIKey is ILLVVCCWYJBGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-21(30)15-8-10-17(11-9-15)24-22-25-20-19(7-4-12-27(20)26-22)16-13-23-28(14-16)18-5-2-1-3-6-18/h4,7-14,18H,1-3,5-6H2,(H,24,26)(H,29,30).
What are the key properties of 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid has a molecular weight of 402.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(1-cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is sourced from PubChem (CID 59199165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).