(3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C18H18FN5S — CID 155529893

IUPAC(3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILES[18F]c1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cn1
InChIInChI=1S/C18H18FN5S/c19-18-4-1-13(9-20-18)16-2-3-17(25-16)14-10-24(22-21-14)15-11-23-7-5-12(15)6-8-23/h1-4,9-10,12,15H,5-8,11H2/t15-/m0/s1/i19-1
InChIKeyPHOWRYFJQMLGOQ-OYPLOAMHSA-N
MW354.44 g/mol
LogP3.47
Rot. Bonds3

About (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155529893) has the molecular formula C18H18FN5S and a molecular weight of 354.44 g/mol. Its IUPAC name is (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155529893
Molecular FormulaC18H18FN5S
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name(3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILES[18F]c1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cn1
InChIInChI=1S/C18H18FN5S/c19-18-4-1-13(9-20-18)16-2-3-17(25-16)14-10-24(22-21-14)15-11-23-7-5-12(15)6-8-23/h1-4,9-10,12,15H,5-8,11H2/t15-/m0/s1/i19-1
InChIKeyPHOWRYFJQMLGOQ-OYPLOAMHSA-N
XLogP3.47
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155529893) is (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is [18F]c1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cn1.
What is the InChIKey of (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is PHOWRYFJQMLGOQ-OYPLOAMHSA-N. The full InChI is InChI=1S/C18H18FN5S/c19-18-4-1-13(9-20-18)16-2-3-17(25-16)14-10-24(22-21-14)15-11-23-7-5-12(15)6-8-23/h1-4,9-10,12,15H,5-8,11H2/t15-/m0/s1/i19-1.
What are the key properties of (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 354.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-(6-(18F)fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155529893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).