2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C23H23ClN2O5 — CID 169088434

IUPAC2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESCC1CCCC(C#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H23ClN2O5/c1-15-3-2-9-23(12-15,31-18-6-4-17(24)5-7-18)10-8-16-11-19(27)21(25-13-16)22(30)26-14-20(28)29/h4-7,11,13,15,27H,2-3,9,12,14H2,1H3,(H,26,30)(H,28,29)
InChIKeyNCSFBERNHSMTOQ-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.63
Rot. Bonds5

About 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 169088434) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID169088434
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESCC1CCCC(C#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H23ClN2O5/c1-15-3-2-9-23(12-15,31-18-6-4-17(24)5-7-18)10-8-16-11-19(27)21(25-13-16)22(30)26-14-20(28)29/h4-7,11,13,15,27H,2-3,9,12,14H2,1H3,(H,26,30)(H,28,29)
InChIKeyNCSFBERNHSMTOQ-UHFFFAOYSA-N
XLogP3.63
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid
CID 169088441
2-[[5-(4-chlorophenoxy)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134478916
2-[[3-hydroxy-5-[3-(4-methoxyphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
CID 129027316
5-[3-(4-chlorophenoxy)prop-1-ynyl]-N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypyridine-2-carboxamide
CID 129027096
2-[(3-hydroxy-5-phenoxypyridine-2-carbonyl)amino]acetic acid
CID 134204800
2-[[5-(2,3-difluorophenoxy)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134204791
2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
CID 162646726
5-(4-chlorophenyl)-3-hydroxy-N-(2-hydroxyprop-2-enyl)pyridine-2-carboxamide
CID 89301360
1-amino-N-(5-chloro-2-pyridinyl)-3-methylcyclohexane-1-carboxamide
CID 64550053
2-[[2-[(1-amino-3-methylcyclohexanecarbonyl)amino]acetyl]amino]acetic acid
CID 64554848
2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 175268821
2-[[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 163519914

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 169088434) is 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is CC1CCCC(C#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)(Oc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is NCSFBERNHSMTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-15-3-2-9-23(12-15,31-18-6-4-17(24)5-7-18)10-8-16-11-19(27)21(25-13-16)22(30)26-14-20(28)29/h4-7,11,13,15,27H,2-3,9,12,14H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 442.90 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 169088434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).