Metabolite vemurafenib intermediary metabolite
- Name
- vemurafenib intermediary metabolite
- Description
- Not Available
- Structure
Structure for vemurafenib intermediary metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 384.79
Monoisotopic: 384.0715211 - Chemical Formula
- C20H13ClF2N3O
- InChI Key
- BGFSPEOETFKYPK-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H13ClF2N3O/c21-12-3-1-2-10(6-12)11-7-13-14(9-26-20(13)25-8-11)19(27)17-15(22)4-5-16(24)18(17)23/h1-9H,24H3,(H,25,26)
- IUPAC Name
- 3-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroaniline
- SMILES
- [H][N]([H])([H])C1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=CC(Cl)=C2)=C1F
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.68004 predictedDeepCCS 1.0 (2019) [M+H]+ 182.03804 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.13118 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0012 mg/mL ALOGPS logP 4.76 ALOGPS logS -5.5 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 73.39 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 110.82 m3·mol-1 Chemaxon Polarizability 37.43 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