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

C16H17ClFN3O2 — CID 86706627

IUPACmethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C16H17ClFN3O2/c1-23-16(22)12-8-2-4-9(5-3-8)13(12)20-15-11(18)6-10(7-19)14(17)21-15/h6,8-9,12-13H,2-5H2,1H3,(H,20,21)
InChIKeyALQWFRJPGVKXRS-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.14
Rot. Bonds3

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

methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 86706627) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID86706627
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Namemethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C16H17ClFN3O2/c1-23-16(22)12-8-2-4-9(5-3-8)13(12)20-15-11(18)6-10(7-19)14(17)21-15/h6,8-9,12-13H,2-5H2,1H3,(H,20,21)
InChIKeyALQWFRJPGVKXRS-UHFFFAOYSA-N
XLogP3.14
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate 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 methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 86706627) is methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is ALQWFRJPGVKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-23-16(22)12-8-2-4-9(5-3-8)13(12)20-15-11(18)6-10(7-19)14(17)21-15/h6,8-9,12-13H,2-5H2,1H3,(H,20,21).
What are the key properties of methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 337.78 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 86706627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).