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Nilotinib EP Impurity F

CAT: 1596-AR-N01548-01Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-N01548-01Size:150
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CAS Number
2119583-24-1
Synonyms
N- (3- (4-ethyl-1H-imidazol-1-yl) -5- (trifluoromethyl) phenyl) -4-methyl-3- ((4- (pyridin-3-yl) pyrimidin-2-yl) amino) benzamide;4-Desmethyl-4-ethylimidazolyl Nilotinib
Molecular Formula
C29H24F3N7O
Molecular Weight
543.56
API Name
Nilotinib

Chemical Information

4-Desmethyl-4-ethylimidazolyl Nilotinib
CAS Number2119583-24-1
PubChem CID89752750
IUPAC NameN-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
Molecular FormulaC29H24F3N7O
Molecular Weight543.5
XLogP5.3
Topological Polar Surface Area97.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity832
SMILES
CCC1=CN(C=N1)C2=CC(=CC(=C2)NC(=O)C3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)C(F)(F)F
InChI
InChI=1S/C29H24F3N7O/c1-3-22-16-39(17-35-22)24-13-21(29(30,31)32)12-23(14-24)36-27(40)19-7-6-18(2)26(11-19)38-28-34-10-8-25(37-28)20-5-4-9-33-15-20/h4-17H,3H2,1-2H3,(H,36,40)(H,34,37,38)
InChIKey
FTJOKDORVFENBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Desmethyl-4-ethylimidazolyl Nilotinib
CAS: 2119583-24-1
CID: 89752750
Formula: C29H24F3N7O
MW: 543.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.5
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass543.19944290
Monoisotopic Mass543.19944290
Topological Polar Surface Area97.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity832
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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