4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C17H22F2N2O2 — CID 167779807

IUPAC4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(F)(F)c1cccc(CNC23CCC(C(=O)O)(CC2)CC3)n1
InChIInChI=1S/C17H22F2N2O2/c1-15(18,19)13-4-2-3-12(21-13)11-20-17-8-5-16(6-9-17,7-10-17)14(22)23/h2-4,20H,5-11H2,1H3,(H,22,23)
InChIKeyXOLHIRGTFBLUHC-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.46
Rot. Bonds5

About 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 167779807) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID167779807
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(F)(F)c1cccc(CNC23CCC(C(=O)O)(CC2)CC3)n1
InChIInChI=1S/C17H22F2N2O2/c1-15(18,19)13-4-2-3-12(21-13)11-20-17-8-5-16(6-9-17,7-10-17)14(22)23/h2-4,20H,5-11H2,1H3,(H,22,23)
InChIKeyXOLHIRGTFBLUHC-UHFFFAOYSA-N
XLogP3.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 167779807) is 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is CC(F)(F)c1cccc(CNC23CCC(C(=O)O)(CC2)CC3)n1.
What is the InChIKey of 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is XOLHIRGTFBLUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-15(18,19)13-4-2-3-12(21-13)11-20-17-8-5-16(6-9-17,7-10-17)14(22)23/h2-4,20H,5-11H2,1H3,(H,22,23).
What are the key properties of 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 324.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,1-difluoroethyl)-2-pyridinyl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 167779807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).