6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid

C26H19FN2O5 — CID 66799762

IUPAC6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)CN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1
InChIInChI=1S/C26H19FN2O5/c27-19-8-12-22(13-9-19)34-21-10-6-17(7-11-21)18-14-23(26(32)33)28-24(15-18)29(16-25(30)31)20-4-2-1-3-5-20/h1-15H,16H2,(H,30,31)(H,32,33)
InChIKeyXFQCNWPPPGLDGQ-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.60
Rot. Bonds8

About 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid

6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 66799762) has the molecular formula C26H19FN2O5 and a molecular weight of 458.45 g/mol. Its IUPAC name is 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
PubChem CID66799762
Molecular FormulaC26H19FN2O5
Molecular Weight458.45 g/mol
Exact Mass458.13
IUPAC Name6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)CN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1
InChIInChI=1S/C26H19FN2O5/c27-19-8-12-22(13-9-19)34-21-10-6-17(7-11-21)18-14-23(26(32)33)28-24(15-18)29(16-25(30)31)20-4-2-1-3-5-20/h1-15H,16H2,(H,30,31)(H,32,33)
InChIKeyXFQCNWPPPGLDGQ-UHFFFAOYSA-N
XLogP5.60
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid (CID 66799762) is 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid is O=C(O)CN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1.
What is the InChIKey of 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The InChIKey is XFQCNWPPPGLDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O5/c27-19-8-12-22(13-9-19)34-21-10-6-17(7-11-21)18-14-23(26(32)33)28-24(15-18)29(16-25(30)31)20-4-2-1-3-5-20/h1-15H,16H2,(H,30,31)(H,32,33).
What are the key properties of 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 458.45 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-(carboxymethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66799762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).