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Chemical structure of Lumacaftor-d4

GC70684

Lumacaftor-d4

Also known as 3-[3-methyl-6-[[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid

Lumacaftor-d4 is the deuterium labeled Lumacaftor

ChemicalCAS2733561-44-7MW456.43FormulaC24H14D4F2N2O5
CAS number
2733561-44-7
Molecular weight
456.43
Formula
C24H14D4F2N2O5
Solubility
DMSO ： 25 mg/mL (54·77 mM; ultrasonic and warming and heat to 60°C; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
UFSKUSARDNFIRC-YQUBHJMPSA-N
Catalogue number
GC70684
Brand
GLPBIO
Computed properties PubChem CID 166642625 · XLogP 4.4 · TPSA 97.8 Ų · H-bond donors 2
XLogP
4.4
TPSA
97.8 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
33

SMILES [2H]C1(C(C1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=NC(=C(C=C4)C)C5=CC(=CC=C5)C(=O)O)([2H])[2H])[2H]

Computed descriptors from PubChem (CID 166642625), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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