2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

C18H19FN2O2S — CID 71449747

IUPAC2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIInChI=1S/C18H19FN2O2S/c1-24(22,23)14-5-2-11(3-6-14)16-8-12(10-20-18(16)19)15-9-13-4-7-17(15)21-13/h2-3,5-6,8,10,13,15,17,21H,4,7,9H2,1H3
InChIKeyUYWOLUOTIQZQMZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.90
Rot. Bonds3

About 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 71449747) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
PubChem CID71449747
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIInChI=1S/C18H19FN2O2S/c1-24(22,23)14-5-2-11(3-6-14)16-8-12(10-20-18(16)19)15-9-13-4-7-17(15)21-13/h2-3,5-6,8,10,13,15,17,21H,4,7,9H2,1H3
InChIKeyUYWOLUOTIQZQMZ-UHFFFAOYSA-N
XLogP2.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-Fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 11580045
4-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide
CID 71455101
2-[6-Fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 71462289
2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 10423164
(1R,2R,4S)-2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 10901613
(1S,2S,4R)-2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 11097550
3'-(4-Fluorophenyl)deschloroepibatidine
CID 24936130
Rac-2-(6-fluoro-5-(4-fluorophenyl)pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane hydrochloride
CID 44393477
Rac-2-(6-fluoro-5-(3-fluorophenyl)pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane hydrochloride
CID 44393509
2-[6-Fluoro-5-(3-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 44404284
2-(6-Fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45263762
2-[6-Fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45263772

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (CID 71449747) is 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.
What is the InChIKey of 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is UYWOLUOTIQZQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-24(22,23)14-5-2-11(3-6-14)16-8-12(10-20-18(16)19)15-9-13-4-7-17(15)21-13/h2-3,5-6,8,10,13,15,17,21H,4,7,9H2,1H3.
What are the key properties of 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 346.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 71449747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).