Metabolite Abrocitinib M3 metabolite
- Name
- Abrocitinib M3 metabolite
- Description
- Not Available
- Structure
Structure for Abrocitinib M3 metabolite
- Synonyms
- PF-07055090
- UNII
- 967GZ3CL34
- CAS number
- Not Available
- Weight
- Average: 339.41
Monoisotopic: 339.13651073 - Chemical Formula
- C14H21N5O3S
- InChI Key
- BSUGLFPZGXUNCS-MXWKQRLJSA-N
- InChI
- InChI=1S/C14H21N5O3S/c1-9(20)7-23(21,22)18-10-5-11(6-10)19(2)14-12-3-4-15-13(12)16-8-17-14/h3-4,8-11,18,20H,5-7H2,1-2H3,(H,15,16,17)/t9-,10-,11+/m1/s1
- IUPAC Name
- (2R)-2-hydroxy-N-[(1s,3s)-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclobutyl]propane-1-sulfonamide
- SMILES
- C[C@@H](O)CS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.18013 predictedDeepCCS 1.0 (2019) [M+H]+ 178.53813 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.24106 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.24 mg/mL ALOGPS logP 0.15 ALOGPS logP -0.32 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 10.59 Chemaxon pKa (Strongest Basic) 6.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.21 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 87.44 m3·mol-1 Chemaxon Polarizability 34.89 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