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Chemical structure of (R,S)-Ivosidenib

GC60409

(R,S)-Ivosidenib

Also known as (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide

(R,S)-Ivosidenib ((R,S)-AG-120) is the less active enantiomer of Ivosidenib (AG-120)

ChemicalCAS2070009-31-1MW582.96FormulaC28H22ClF3N6O3
CAS number
2070009-31-1
Molecular weight
582.96
Formula
C28H22ClF3N6O3
Solubility
DMSO： 3·33 mg/mL (5·71 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
WIJZXSAJMHAVGX-WIOPSUGQSA-N
Catalogue number
GC60409
Brand
GLPBIO
Computed properties PubChem CID 121230976 · XLogP 3.4 · TPSA 119 Ų · H-bond donors 1
XLogP
3.4
TPSA
119 Ų
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
7
Heavy atoms
41

SMILES C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)[C@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N

Computed descriptors from PubChem (CID 121230976), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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