Analyte Name

Berotralstat-D4

Molecular Formula

C30 D4 H22 F4 N6 O . 2[HCl]

Molecular Weight

639.507

Accurate Mass

638.189

SMILES

Cl.Cl.[2H]C1([2H])C(CN[C@H](c2cccc(c2)C#N)c3ccc(F)c(NC(=O)c4cc(nn4c5cccc(CN)c5)C(F)(F)F)c3)C1([2H])[2H]

InChI

InChI=1S/C30H26F4N6O.2ClH/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36;;/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41);2*1H/t28-;;/m1../s1/i7D2,8D2;;

IUPAC

2-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-cyanophenyl)-[(2,2,3,3-tetradeuteriocyclopropyl)methylamino]methyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide;dihydrochloride

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat