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Chemical structure of Olacaftor

GC64358

Olacaftor

Also known as N-(benzenesulfonyl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

Olacaftor (VX-440) is a cystic fibrosis transmembrane conductance regulator (CFTR) modulator extracted from patent US9782408

ChemicalCAS1897384-89-2MW539.66FormulaC29H34FN3O4S
CAS number
1897384-89-2
Molecular weight
539.66
Formula
C29H34FN3O4S
Solubility
DMSO ： 50 mg/mL (92·65 mM; ultrasonic and warming and heat to 60°C)
InChIKey
NHOUNZMCSIHKHJ-FQEVSTJZSA-N
Catalogue number
GC64358
Brand
GLPBIO
Computed properties PubChem CID 121250885 · XLogP 6.3 · TPSA 97 Ų · H-bond donors 1
XLogP
6.3
TPSA
97 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
38

SMILES C[C@H]1CC(N(C1)C2=C(C=CC(=N2)C3=CC(=CC(=C3)F)OCC(C)C)C(=O)NS(=O)(=O)C4=CC=CC=C4)(C)C

Computed descriptors from PubChem (CID 121250885), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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