2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid

C21H20N4O6 — CID 169088441

IUPAC2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESCNC(=O)c1ccc(OC2(C#Cc3cnc(C(=O)NCC(=O)O)c(O)c3)CNC2)cc1
InChIInChI=1S/C21H20N4O6/c1-22-19(29)14-2-4-15(5-3-14)31-21(11-23-12-21)7-6-13-8-16(26)18(24-9-13)20(30)25-10-17(27)28/h2-5,8-9,23,26H,10-12H2,1H3,(H,22,29)(H,25,30)(H,27,28)
InChIKeyMDXOGTMYMNZUEM-UHFFFAOYSA-N
MW424.41 g/mol
LogP-0.27
Rot. Bonds6

About 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid

2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 169088441) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID169088441
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESCNC(=O)c1ccc(OC2(C#Cc3cnc(C(=O)NCC(=O)O)c(O)c3)CNC2)cc1
InChIInChI=1S/C21H20N4O6/c1-22-19(29)14-2-4-15(5-3-14)31-21(11-23-12-21)7-6-13-8-16(26)18(24-9-13)20(30)25-10-17(27)28/h2-5,8-9,23,26H,10-12H2,1H3,(H,22,29)(H,25,30)(H,27,28)
InChIKeyMDXOGTMYMNZUEM-UHFFFAOYSA-N
XLogP-0.27
TPSA149.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[5-[2-[1-(4-chlorophenoxy)-3-methylcyclohexyl]ethynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 169088434
2-[[3-hydroxy-5-[3-(4-methoxyphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
CID 129027316
2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 129027280
2-[[5-[3-(2,3-dimethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 129027272
3-hydroxy-N-(2-oxobutyl)-5-(3-phenoxyprop-1-ynyl)pyridine-2-carboxamide
CID 158007162
2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
CID 162646726
2-[(3-hydroxy-5-phenoxypyridine-2-carbonyl)amino]acetic acid
CID 134204800
2-[[5-(4-chlorophenoxy)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134478916
5-[3-(4-chlorophenoxy)prop-1-ynyl]-N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypyridine-2-carboxamide
CID 129027096
2-[[5-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134313211
2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid
CID 175268871
2-[(3-hydroxy-5-pyrimidin-5-ylpyridine-2-carbonyl)amino]acetic acid
CID 24891739

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid (CID 169088441) is 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid is CNC(=O)c1ccc(OC2(C#Cc3cnc(C(=O)NCC(=O)O)c(O)c3)CNC2)cc1.
What is the InChIKey of 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is MDXOGTMYMNZUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-22-19(29)14-2-4-15(5-3-14)31-21(11-23-12-21)7-6-13-8-16(26)18(24-9-13)20(30)25-10-17(27)28/h2-5,8-9,23,26H,10-12H2,1H3,(H,22,29)(H,25,30)(H,27,28).
What are the key properties of 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 424.41 g/mol, XLogP of -0.27, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-[2-[3-[4-(methylcarbamoyl)phenoxy]azetidin-3-yl]ethynyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 169088441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).