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

C14H12ClFN2O2 — CID 87235045

IUPAC2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid
SMILESC[C@H](Nc1cc(C(=O)O)cc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2O2/c1-8(9-2-4-11(16)5-3-9)17-13-7-10(14(19)20)6-12(15)18-13/h2-8H,1H3,(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyHDBWRIVLRIICFL-QMMMGPOBSA-N
MW294.71 g/mol
LogP3.75
Rot. Bonds4

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

2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid (PubChem CID 87235045) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid
PubChem CID87235045
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid
SMILESC[C@H](Nc1cc(C(=O)O)cc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2O2/c1-8(9-2-4-11(16)5-3-9)17-13-7-10(14(19)20)6-12(15)18-13/h2-8H,1H3,(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyHDBWRIVLRIICFL-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 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid (CID 87235045) is 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid is C[C@H](Nc1cc(C(=O)O)cc(Cl)n1)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid?
The InChIKey is HDBWRIVLRIICFL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-8(9-2-4-11(16)5-3-9)17-13-7-10(14(19)20)6-12(15)18-13/h2-8H,1H3,(H,17,18)(H,19,20)/t8-/m0/s1.
What are the key properties of 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid?
2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-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 2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 87235045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).