6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid

C14H12ClFN2O2 — CID 87235154

IUPAC6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid
SMILESC[C@H](Nc1nc(Cl)ccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2O2/c1-8(9-2-4-10(16)5-3-9)17-13-11(14(19)20)6-7-12(15)18-13/h2-8H,1H3,(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyGSZJUGRIFGFRFD-QMMMGPOBSA-N
MW294.71 g/mol
LogP3.75
Rot. Bonds4

About 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid

6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid (PubChem CID 87235154) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid
PubChem CID87235154
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid
SMILESC[C@H](Nc1nc(Cl)ccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2O2/c1-8(9-2-4-10(16)5-3-9)17-13-11(14(19)20)6-7-12(15)18-13/h2-8H,1H3,(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyGSZJUGRIFGFRFD-QMMMGPOBSA-N
XLogP3.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.75
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-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid (CID 87235154) is 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid is C[C@H](Nc1nc(Cl)ccc1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid?
The InChIKey is GSZJUGRIFGFRFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-8(9-2-4-10(16)5-3-9)17-13-11(14(19)20)6-7-12(15)18-13/h2-8H,1H3,(H,17,18)(H,19,20)/t8-/m0/s1.
What are the key properties of 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid?
6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid has a molecular weight of 294.71 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 87235154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).