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Chemical structure of (R)-Elexacaftor

GC69812

(R)-Elexacaftor

Also known as N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

(R)-Elexacaftor is the enantiomer of Elexacaftor (Compound 1) and comes from Compound 37 in patent WO2018107100A1· It is a corrector of cystic fibrosis transmembrane conductance regulator (CFTR), with an EC50 value of 0·29 uM for CFTR dF508

ChemicalCAS2229860-99-3MW597.65FormulaC26H34F3N7O4S
CAS number
2229860-99-3
Molecular weight
597.65
Formula
C26H34F3N7O4S
Solubility
DMSO ： 125 mg/mL (209·15 mM; Need ultrasonic)
InChIKey
MVRHVFSOIWFBTE-MRXNPFEDSA-N
Catalogue number
GC69812
Brand
GLPBIO
Computed properties PubChem CID 134587287 · XLogP 4.9 · TPSA 133 Ų · H-bond donors 1
XLogP
4.9
TPSA
133 Ų
H-bond donors
1
H-bond acceptors
11
Rotatable bonds
8
Heavy atoms
41

SMILES C[C@@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C4=CN(N=C4C)C)(C)C

Computed descriptors from PubChem (CID 134587287), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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