Metabolite M4 apalutamide

Name
M4 apalutamide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Y58Z86OCE2
CAS number
Not Available
Weight
Average: 464.39
Monoisotopic: 464.056624088
Chemical Formula
C20H12F4N4O3S
InChI Key
ICXCBGDFYFFSGX-UHFFFAOYSA-N
InChI
InChI=1S/C20H12F4N4O3S/c21-14-7-10(2-3-12(14)16(29)30)28-18(32)27(17(31)19(28)4-1-5-19)11-6-13(20(22,23)24)15(8-25)26-9-11/h2-3,6-7,9H,1,4-5H2,(H,29,30)
IUPAC Name
4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluorobenzoic acid
SMILES
OC(=O)C1=CC=C(C=C1F)N1C(=S)N(C(=O)C11CCC1)C1=CC(=C(N=C1)C#N)C(F)(F)F
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
ChemSpider
81367430
Predicted Properties
PropertyValueSource
logP4.04Chemaxon
pKa (Strongest Acidic)3.39Chemaxon
pKa (Strongest Basic)0.18Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area97.53 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity106.88 m3·mol-1Chemaxon
Polarizability40.67 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon