Molecular Formula: C28H25ClF3N7O2;

Molecular Weight: 584.0;

Exact Mass: 529.1838; S

Related CAS #: 923288-90-8 (HCl hydrate) 923288-95-3(HCl) 641571-10-0 (free base);

Synonym: AMN 107; AMN107; AMN-107; Nilotinib; US brand name: Tasigna. Nilotinib HCl hydrate.

Chemical Name: 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-benzamide, monohydrochloride, monohydrate

InChi Key: YCBPQSYLYYBPDW-UHFFFAOYSA-N

InChi Code: InChI=1S/C28H22F3N7O.ClH.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H;1H2

SMILES Code: O=C(NC1=CC(C(F)(F)F)=CC(N2C=C(C)N=C2)=C1)C3=CC=C(C)C(NC4=NC=CC(C5=CC=CN=C5)=N4)=C3.[H]Cl.[H]O[H]