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

C16H17ClFN3O2 — CID 88538039

IUPAC3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC1CC2CCC1C(Nc1nc(Cl)c(C#N)cc1F)C2C(=O)O
InChIInChI=1S/C16H17ClFN3O2/c1-7-4-8-2-3-10(7)13(12(8)16(22)23)20-15-11(18)5-9(6-19)14(17)21-15/h5,7-8,10,12-13H,2-4H2,1H3,(H,20,21)(H,22,23)
InChIKeyYFMSTEJDOYFHLV-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.29
Rot. Bonds3

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

3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 88538039) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID88538039
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC1CC2CCC1C(Nc1nc(Cl)c(C#N)cc1F)C2C(=O)O
InChIInChI=1S/C16H17ClFN3O2/c1-7-4-8-2-3-10(7)13(12(8)16(22)23)20-15-11(18)5-9(6-19)14(17)21-15/h5,7-8,10,12-13H,2-4H2,1H3,(H,20,21)(H,22,23)
InChIKeyYFMSTEJDOYFHLV-UHFFFAOYSA-N
XLogP3.29
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.29
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]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid (CID 88538039) is 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid is CC1CC2CCC1C(Nc1nc(Cl)c(C#N)cc1F)C2C(=O)O.
What is the InChIKey of 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is YFMSTEJDOYFHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-7-4-8-2-3-10(7)13(12(8)16(22)23)20-15-11(18)5-9(6-19)14(17)21-15/h5,7-8,10,12-13H,2-4H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid?
3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 337.78 g/mol, XLogP of 3.29, 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]-5-methylbicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 88538039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).