2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C17H13FN2O5 — CID 129027320

IUPAC2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOc2ccc(F)cc2)cc1O
InChIInChI=1S/C17H13FN2O5/c18-12-3-5-13(6-4-12)25-7-1-2-11-8-14(21)16(19-9-11)17(24)20-10-15(22)23/h3-6,8-9,21H,7,10H2,(H,20,24)(H,22,23)
InChIKeyDLINBZMNJDYZFD-UHFFFAOYSA-N
MW344.30 g/mol
LogP1.17
Rot. Bonds5

About 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 129027320) has the molecular formula C17H13FN2O5 and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID129027320
Molecular FormulaC17H13FN2O5
Molecular Weight344.30 g/mol
Exact Mass344.08
IUPAC Name2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOc2ccc(F)cc2)cc1O
InChIInChI=1S/C17H13FN2O5/c18-12-3-5-13(6-4-12)25-7-1-2-11-8-14(21)16(19-9-11)17(24)20-10-15(22)23/h3-6,8-9,21H,7,10H2,(H,20,24)(H,22,23)
InChIKeyDLINBZMNJDYZFD-UHFFFAOYSA-N
XLogP1.17
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 129027320) is 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(F)cc2)cc1O.
What is the InChIKey of 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is DLINBZMNJDYZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O5/c18-12-3-5-13(6-4-12)25-7-1-2-11-8-14(21)16(19-9-11)17(24)20-10-15(22)23/h3-6,8-9,21H,7,10H2,(H,20,24)(H,22,23).
What are the key properties of 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 344.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-fluorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129027320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).