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Apalutamide Ester Impurity

CAT: 1596-AR-A04796-06Size: 150Dry Ice: NoHazardous: No
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CAS Number
1950587-19-5
Synonyms
Methyl 4- (7- (6-cyano-5- (trifluoromethyl) pyridin-3-yl) -8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl) -2-fluorobenzoate
Molecular Formula
C21H14F4N4O3S
Molecular Weight
478.42
API Name
Apalutamide

Chemical Information

Methyl 4-(7-(6-cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl)-2-fluorobenzoate
CAS Number1950587-19-5
PubChem CID90284890
IUPAC Namemethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate
Molecular FormulaC21H14F4N4O3S
Molecular Weight478.4
XLogP3.6
Topological Polar Surface Area119
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity886
SMILES
COC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F
InChI
InChI=1S/C21H14F4N4O3S/c1-32-17(30)13-4-3-11(8-15(13)22)29-19(33)28(18(31)20(29)5-2-6-20)12-7-14(21(23,24)25)16(9-26)27-10-12/h3-4,7-8,10H,2,5-6H2,1H3
InChIKey
KCBBUMNCDVJYDW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-(7-(6-cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl)-2-fluorobenzoate
CAS: 1950587-19-5
CID: 90284890
Formula: C21H14F4N4O3S
MW: 478.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.4
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass478.07227414
Monoisotopic Mass478.07227414
Topological Polar Surface Area119 Ų
Heavy Atom Count33
Formal Charge0
Complexity886
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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