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

C26H20FN3O4 — CID 118370673

IUPAC6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
SMILESNC(=O)CN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1
InChIInChI=1S/C26H20FN3O4/c27-19-8-12-22(13-9-19)34-21-10-6-17(7-11-21)18-14-23(26(32)33)29-25(15-18)30(16-24(28)31)20-4-2-1-3-5-20/h1-15H,16H2,(H2,28,31)(H,32,33)
InChIKeyQSPRTHVTGBMXKG-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.00
Rot. Bonds8

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

6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 118370673) has the molecular formula C26H20FN3O4 and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
PubChem CID118370673
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Name6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
SMILESNC(=O)CN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1
InChIInChI=1S/C26H20FN3O4/c27-19-8-12-22(13-9-19)34-21-10-6-17(7-11-21)18-14-23(26(32)33)29-25(15-18)30(16-24(28)31)20-4-2-1-3-5-20/h1-15H,16H2,(H2,28,31)(H,32,33)
InChIKeyQSPRTHVTGBMXKG-UHFFFAOYSA-N
XLogP5.00
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid (CID 118370673) is 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid is NC(=O)CN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1.
What is the InChIKey of 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The InChIKey is QSPRTHVTGBMXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c27-19-8-12-22(13-9-19)34-21-10-6-17(7-11-21)18-14-23(26(32)33)29-25(15-18)30(16-24(28)31)20-4-2-1-3-5-20/h1-15H,16H2,(H2,28,31)(H,32,33).
What are the key properties of 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-(2-amino-2-oxoethyl)anilino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118370673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).