3-(2-Chloro-6-trifluoromethyl-pyridin-3-yl)-N-(3-ethynyl-5-fluoro-4-methanesulfonylamino-benzyl)-acrylamide

HCID 74382385

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2Cl)cc(F)c1NS(C)(=O)=O
InChIKey: QFXBSYYEZKHZLK-UHFFFAOYSA-N
Molecular formula: C19H14ClF4N3O3S
Average molar mass: 475.8 g/mol

Names & identifiers

Preferred name: 3-(2-Chloro-6-trifluoromethyl-pyridin-3-yl)-N-(3-ethynyl-5-fluoro-4-methanesulfonylamino-benzyl)-acrylamide
IUPAC: 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

Names & synonyms

3-(2-Chloro-6-trifluoromethyl-pyridin-3-yl)-N-(3-ethynyl-5-fluoro-4-methanesulfonylamino-benzyl)-acrylamideSCHEMBL3772169

Database identifiers

PubChem CID: 74382385

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 96.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 7
Heavy atoms: 31
Formal charge: 0
Complexity: 821

Related reactions

15 records

New reaction record

HRID 113012As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 321887As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 801098As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1127858As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1129784As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1218137As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2159897As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2265961As productuspto-grants-2010_12

Compound notes

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