3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C15H15ClFN3O2 — CID 88537830

IUPAC3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1cc(F)c(NC2C3CCC(CC3)C2C(=O)O)nc1Cl
InChIInChI=1S/C15H15ClFN3O2/c16-13-9(6-18)5-10(17)14(20-13)19-12-8-3-1-7(2-4-8)11(12)15(21)22/h5,7-8,11-12H,1-4H2,(H,19,20)(H,21,22)
InChIKeyLCUOWQFPIPMIKH-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.05
Rot. Bonds3

About 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 88537830) has the molecular formula C15H15ClFN3O2 and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID88537830
Molecular FormulaC15H15ClFN3O2
Molecular Weight323.76 g/mol
Exact Mass323.08
IUPAC Name3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1cc(F)c(NC2C3CCC(CC3)C2C(=O)O)nc1Cl
InChIInChI=1S/C15H15ClFN3O2/c16-13-9(6-18)5-10(17)14(20-13)19-12-8-3-1-7(2-4-8)11(12)15(21)22/h5,7-8,11-12H,1-4H2,(H,19,20)(H,21,22)
InChIKeyLCUOWQFPIPMIKH-UHFFFAOYSA-N
XLogP3.05
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 88537830) is 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1cc(F)c(NC2C3CCC(CC3)C2C(=O)O)nc1Cl.
What is the InChIKey of 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LCUOWQFPIPMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2/c16-13-9(6-18)5-10(17)14(20-13)19-12-8-3-1-7(2-4-8)11(12)15(21)22/h5,7-8,11-12H,1-4H2,(H,19,20)(H,21,22).
What are the key properties of 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 323.76 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 88537830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).