5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid

C22H13ClFN3O4 — CID 78319626

IUPAC5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C22H13ClFN3O4/c23-16-10-13(24)5-8-19(16)31-21-15(9-12-3-1-2-4-17(12)27-21)20(28)26-14-6-7-18(22(29)30)25-11-14/h1-11H,(H,26,28)(H,29,30)
InChIKeyJAAKYNOYICEWML-UHFFFAOYSA-N
MW437.81 g/mol
LogP5.17
Rot. Bonds5

About 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid

5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 78319626) has the molecular formula C22H13ClFN3O4 and a molecular weight of 437.81 g/mol. Its IUPAC name is 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID78319626
Molecular FormulaC22H13ClFN3O4
Molecular Weight437.81 g/mol
Exact Mass437.06
IUPAC Name5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C22H13ClFN3O4/c23-16-10-13(24)5-8-19(16)31-21-15(9-12-3-1-2-4-17(12)27-21)20(28)26-14-6-7-18(22(29)30)25-11-14/h1-11H,(H,26,28)(H,29,30)
InChIKeyJAAKYNOYICEWML-UHFFFAOYSA-N
XLogP5.17
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.81
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid (CID 78319626) is 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid is O=C(O)c1ccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(F)cc2Cl)cn1.
What is the InChIKey of 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is JAAKYNOYICEWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O4/c23-16-10-13(24)5-8-19(16)31-21-15(9-12-3-1-2-4-17(12)27-21)20(28)26-14-6-7-18(22(29)30)25-11-14/h1-11H,(H,26,28)(H,29,30).
What are the key properties of 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid?
5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 437.81 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloro-4-fluorophenoxy)quinoline-3-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 78319626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).