Metabolite N-desmethyl apalutamide

Name

N-desmethyl apalutamide

Description

Not Available

Structure

Similar Structures

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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-e85a584d5f890b0fb66a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-0004900000-2da6f8affb2ecd3ea23c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-89eaef0dbfd662feed04
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-7809d3a78a0cb30f8806
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btj-7965600000-f19111026fb4996521aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1424900000-48a5fbdbb01294d05578

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.58163	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.97722	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.91426	predicted	DeepCCS 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

Metabolite N-desmethyl apalutamide

Structure for N-desmethyl apalutamide

Collision Cross Sections (CCS)