Metabolite N-desmethyl apalutamide
- Name
- N-desmethyl apalutamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 13RV85F63R
- CAS number
- Not Available
- Weight
- Average: 463.41
Monoisotopic: 463.072608505 - Chemical Formula
- C20H13F4N5O2S
- InChI Key
- BAANHOAPFBHUDX-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H13F4N5O2S/c21-14-7-10(2-3-12(14)16(26)30)29-18(32)28(17(31)19(29)4-1-5-19)11-6-13(20(22,23)24)15(8-25)27-9-11/h2-3,6-7,9H,1,4-5H2,(H2,26,30)
- IUPAC Name
- 4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluorobenzamide
- SMILES
- NC(=O)C1=CC=C(C=C1F)N1C(=S)N(C(=O)C11CCC1)C1=CC(=C(N=C1)C#N)C(F)(F)F
- Reactions
- Apalutamide N-desmethyl apalutamide
- N-desmethyl apalutamide M4 apalutamide
- Apalutamide N-desmethyl apalutamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.58163 predictedDeepCCS 1.0 (2019) [M+H]+ 195.97722 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.91426 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 68007182
- Wikipedia
- N-Desmethylapalutamide
- Predicted Properties
Property Value Source Water Solubility 0.00262 mg/mL ALOGPS logP 2.85 ALOGPS logP 3.24 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 12.7 Chemaxon pKa (Strongest Basic) 0.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 103.32 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 108.7 m3·mol-1 Chemaxon Polarizability 41.26 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon