Metabolite M31-Dabrafenib
- Name
- M31-Dabrafenib
- Description
- Not Available
- Structure
Structure for M31-Dabrafenib
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 503.52
Monoisotopic: 503.069751612 - Chemical Formula
- C22H16F3N5O2S2
- InChI Key
- PZKZOYCSCKJKRI-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H16F3N5O2S2/c1-11(2)21-29-18(19(33-21)16-9-10-27-22(26)28-16)12-5-3-8-15(17(12)25)30-34(31,32)20-13(23)6-4-7-14(20)24/h3-10,30H,1H2,2H3,(H2,26,27,28)
- IUPAC Name
- N-{3-[5-(2-aminopyrimidin-4-yl)-2-(prop-1-en-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide
- SMILES
- CC(=C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.94104 predictedDeepCCS 1.0 (2019) [M+H]+ 200.3366 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.42998 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 4.95 Chemaxon pKa (Strongest Acidic) 7.16 Chemaxon pKa (Strongest Basic) 2.95 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 110.86 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 122.82 m3·mol-1 Chemaxon Polarizability 47.22 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon