Metabolite Alpelisib M4 Metabolite

Name
Alpelisib M4 Metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
783V5Z8EJM
CAS number
Not Available
Weight
Average: 442.46
Monoisotopic: 442.128646215
Chemical Formula
C19H21F3N4O3S
InChI Key
ZFOZUOSYVNYMPT-LBPRGKRZSA-N
InChI
InChI=1S/C19H21F3N4O3S/c1-10-14(11-6-7-23-13(9-11)18(2,3)19(20,21)22)30-16(24-10)25-17(29)26-8-4-5-12(26)15(27)28/h6-7,9,12H,4-5,8H2,1-3H3,(H,27,28)(H,24,25,29)/t12-/m0/s1
IUPAC Name
(2S)-1-({4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}carbamoyl)pyrrolidine-2-carboxylic acid
SMILES
CC1=C(SC(NC(=O)N2CCC[C@H]2C(O)=O)=N1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-2504900000-3b104afa78d8b8d38f08
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1913300000-d76e7209705ad248fd0d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9303400000-31aa37799443d04c975f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-8921000000-fa4bef6f4f1b384b41c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9136100000-68effba5425dec933603
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-9334000000-87091d1ada4d19fe77e1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.8446
predicted
DeepCCS 1.0 (2019)
[M+H]+195.24017
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.1527
predicted
DeepCCS 1.0 (2019)
ChemSpider
64854178
Predicted Properties
PropertyValueSource
Water Solubility0.00438 mg/mLALOGPS
logP3.19ALOGPS
logP3.35Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)3.94Chemaxon
pKa (Strongest Basic)2.77Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area95.42 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity104.02 m3·mol-1Chemaxon
Polarizability42.46 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon