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

C23H25N3O6 — CID 162651718

IUPAC2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)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)OCC(C)C)CC3)nc12
InChIInChI=1S/C23H25N3O6/c1-13(2)12-32-22(30)23(8-9-23)21-24-19-18(31-3)7-6-17(26(19)25-21)14-4-5-16(20(28)29)15(10-14)11-27/h4-7,10,13,27H,8-9,11-12H2,1-3H3,(H,28,29)
InChIKeyCZZHZWDQSHKCEM-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.83
Rot. Bonds8

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

2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid (PubChem CID 162651718) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
PubChem CID162651718
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)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)OCC(C)C)CC3)nc12
InChIInChI=1S/C23H25N3O6/c1-13(2)12-32-22(30)23(8-9-23)21-24-19-18(31-3)7-6-17(26(19)25-21)14-4-5-16(20(28)29)15(10-14)11-27/h4-7,10,13,27H,8-9,11-12H2,1-3H3,(H,28,29)
InChIKeyCZZHZWDQSHKCEM-UHFFFAOYSA-N
XLogP2.83
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Isobutyl 1-(8-methoxy-5-(1-oxo-1,3-dihydroisobenzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropane-1-carboxylate
CID 71611998
1-[5-(1,3-dihydro-1-oxo-5-isobenzofuranyl)-8-methoxy[1,2,4]triazolo[1,5-a]pyridin-2-yl]Cyclopropanecarboxylic acid
CID 68654944
2-(Hydroxymethyl)-4-[2-[1-(2-hydroxy-2-methylpropoxy)carbonylcyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
CID 162647458
1-[8-methoxy-5-(1-oxo-3H-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 162666111
1-[3-(2-Cyclopropyl-8-methoxy[1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]ethanone
CID 46830049
4-(2-Cyclopropyl-8-methoxy[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoic acid
CID 46830628
5-(2-Cyclopropyl-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2,3-dihydroinden-1-one
CID 46831224
4-(2-Cyclopropyl-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2,3-dihydroinden-1-one
CID 46831523
5-(2-cyclopropyl-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-3H-2-benzofuran-1-one
CID 46831527
4-(2-cyclopropyl-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-3H-2-benzofuran-1-one
CID 46831812
1-[4-(2-Cyclopropyl-8-methoxy[1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]ethanone
CID 46834114
Methyl 3-(2-cyclopropyl-8-methoxy[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
CID 46834386

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)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-methylpropoxycarbonyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid (CID 162651718) is 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)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-methylpropoxycarbonyl)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-methylpropoxycarbonyl)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)OCC(C)C)CC3)nc12.
What is the InChIKey of 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The InChIKey is CZZHZWDQSHKCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-13(2)12-32-22(30)23(8-9-23)21-24-19-18(31-3)7-6-17(26(19)25-21)14-4-5-16(20(28)29)15(10-14)11-27/h4-7,10,13,27H,8-9,11-12H2,1-3H3,(H,28,29).
What are the key properties of 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid has a molecular weight of 439.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 162651718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).