(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C20H20FN5 — CID 70980593

IUPAC(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cn1
InChIInChI=1S/C20H20FN5/c21-20-5-4-17(11-22-20)15-2-1-3-16(10-15)18-12-26(24-23-18)19-13-25-8-6-14(19)7-9-25/h1-5,10-12,14,19H,6-9,13H2/t19-/m0/s1
InChIKeyUMAYGXLZLGGAFL-IBGZPJMESA-N
MW349.41 g/mol
LogP3.41
Rot. Bonds3

About (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70980593) has the molecular formula C20H20FN5 and a molecular weight of 349.41 g/mol. Its IUPAC name is (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70980593
Molecular FormulaC20H20FN5
Molecular Weight349.41 g/mol
Exact Mass349.17
IUPAC Name(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cn1
InChIInChI=1S/C20H20FN5/c21-20-5-4-17(11-22-20)15-2-1-3-16(10-15)18-12-26(24-23-18)19-13-25-8-6-14(19)7-9-25/h1-5,10-12,14,19H,6-9,13H2/t19-/m0/s1
InChIKeyUMAYGXLZLGGAFL-IBGZPJMESA-N
XLogP3.41
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70980593) is (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is Fc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cn1.
What is the InChIKey of (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is UMAYGXLZLGGAFL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20FN5/c21-20-5-4-17(11-22-20)15-2-1-3-16(10-15)18-12-26(24-23-18)19-13-25-8-6-14(19)7-9-25/h1-5,10-12,14,19H,6-9,13H2/t19-/m0/s1.
What are the key properties of (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 349.41 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70980593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).