2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid

C23H26N4O5 — CID 162672122

IUPAC2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(CO)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIInChI=1S/C23H26N4O5/c1-13(2)11-24-22(31)23(8-9-23)21-25-19-18(32-3)7-6-17(27(19)26-21)14-4-5-16(20(29)30)15(10-14)12-28/h4-7,10,13,28H,8-9,11-12H2,1-3H3,(H,24,31)(H,29,30)
InChIKeyXNROKPNOIDEHQP-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.40
Rot. Bonds8

About 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid

2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid (PubChem CID 162672122) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
PubChem CID162672122
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(CO)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIInChI=1S/C23H26N4O5/c1-13(2)11-24-22(31)23(8-9-23)21-25-19-18(32-3)7-6-17(27(19)26-21)14-4-5-16(20(29)30)15(10-14)12-28/h4-7,10,13,28H,8-9,11-12H2,1-3H3,(H,24,31)(H,29,30)
InChIKeyXNROKPNOIDEHQP-UHFFFAOYSA-N
XLogP2.40
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(3-aminophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 70228749
1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 58074668
1-[5-(4-aminophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-methylsulfonylethyl)cyclopropane-1-carboxamide
CID 70230839
1-[5-(4-aminophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-sulfamoylethyl)cyclopropane-1-carboxamide
CID 70231703
1-[5-(4-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 58074651
[(2R)-3-hydroxy-2-methylpropyl] 1-[8-methoxy-5-(1-oxo-3H-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
CID 162671119
[1-[5-(4-butan-2-yl-3-methoxyphenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropyl]methyl N,N-diethylcarbamate
CID 91479624
N-[[4-(2-cyclopropyl-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]acetamide
CID 46834673
1-(5-iodo-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropane-1-carbonyl iodide
CID 118928451
cyclohexyl 1-[8-methoxy-5-(1-oxo-3H-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
CID 162644677
[1-[8-methoxy-5-(1-oxo-2,3-dihydroinden-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropyl]methyl N-propylcarbamate
CID 58074661
1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 90503710

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid (CID 162672122) is 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid is COc1ccc(-c2ccc(C(=O)O)c(CO)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12.
What is the InChIKey of 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The InChIKey is XNROKPNOIDEHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-13(2)11-24-22(31)23(8-9-23)21-25-19-18(32-3)7-6-17(27(19)26-21)14-4-5-16(20(29)30)15(10-14)12-28/h4-7,10,13,28H,8-9,11-12H2,1-3H3,(H,24,31)(H,29,30).
What are the key properties of 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid has a molecular weight of 438.48 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 162672122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).