1-pyridin-3-yl-1H-[1,2,3]triazole-4-carboxylic acid {2-[4-(2,5-difluoro-phenoxy)-piperidin-1-yl]-2-oxo-ethyl}-amide

HCID 57874476

Notes Reactions

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Basic information

Standard SMILES: O=C(NCC(=O)N1CCC(Oc2cc(F)ccc2F)CC1)c1cn(-c2cccnc2)nn1
InChIKey: AXOGFJZPBWNKOQ-UHFFFAOYSA-N
Molecular formula: C21H20F2N6O3
Average molar mass: 442.4 g/mol
Monoisotopic mass: 442.15649485

Names & identifiers

Preferred name: 1-pyridin-3-yl-1H-[1,2,3]triazole-4-carboxylic acid {2-[4-(2,5-difluoro-phenoxy)-piperidin-1-yl]-2-oxo-ethyl}-amide
IUPAC: N-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1-pyridin-3-yltriazole-4-carboxamide

Names & synonyms

SCHEMBL70209SCHEMBL29384724AXOGFJZPBWNKOQ-UHFFFAOYSA-N1-pyridin-3-yl-1H-[1,2,3]triazole-4-carboxylic acid {2-[4-(2,5-difluoro-phenoxy)-piperidin-1-yl]-2-oxo-ethyl}-amide

Database identifiers

PubChem CID: 57874476

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 102 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 32
Formal charge: 0
Complexity: 651

Related reactions

2 records

New reaction record

HRID 939696As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1093842As productuspto-grants-2012_03

Compound notes

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