6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid

C13H9ClF2N2O2 — CID 58440343

IUPAC6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C13H9ClF2N2O2/c14-12-4-11(10(6-18-12)13(19)20)17-5-7-1-8(15)3-9(16)2-7/h1-4,6H,5H2,(H,17,18)(H,19,20)
InChIKeyPCVNXNJJAUUWFV-UHFFFAOYSA-N
MW298.68 g/mol
LogP3.32
Rot. Bonds4

About 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid

6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid (PubChem CID 58440343) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid
PubChem CID58440343
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC Name6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C13H9ClF2N2O2/c14-12-4-11(10(6-18-12)13(19)20)17-5-7-1-8(15)3-9(16)2-7/h1-4,6H,5H2,(H,17,18)(H,19,20)
InChIKeyPCVNXNJJAUUWFV-UHFFFAOYSA-N
XLogP3.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid (CID 58440343) is 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid is O=C(O)c1cnc(Cl)cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is PCVNXNJJAUUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-12-4-11(10(6-18-12)13(19)20)17-5-7-1-8(15)3-9(16)2-7/h1-4,6H,5H2,(H,17,18)(H,19,20).
What are the key properties of 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid?
6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid has a molecular weight of 298.68 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 58440343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).