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
- Alpelisib Alpelisib M4 Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.8446 predictedDeepCCS 1.0 (2019) [M+H]+ 195.24017 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.1527 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 64854178
- Predicted Properties
Property Value Source Water Solubility 0.00438 mg/mL ALOGPS logP 3.19 ALOGPS logP 3.35 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.94 Chemaxon pKa (Strongest Basic) 2.77 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 95.42 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.02 m3·mol-1 Chemaxon Polarizability 42.46 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon