Metabolite secondary metabolite of vemurafenib alternative
- Name
- secondary metabolite of vemurafenib alternative
- Description
- Not Available
- Structure
Structure for secondary metabolite of vemurafenib alternative
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 365.79
Monoisotopic: 365.0731179 - Chemical Formula
- C20H13ClFN3O
- InChI Key
- MYRKSOXXJAAMHB-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H13ClFN3O/c21-13-6-4-11(5-7-13)12-8-15-16(10-25-20(15)24-9-12)19(26)14-2-1-3-17(23)18(14)22/h1-10H,23H2,(H,24,25)
- IUPAC Name
- 3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoroaniline
- SMILES
- NC1=CC=CC(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C1F
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.07439 predictedDeepCCS 1.0 (2019) [M+H]+ 185.43239 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.26756 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000898 mg/mL ALOGPS logP 4.33 ALOGPS logP 4.25 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 12.51 Chemaxon pKa (Strongest Basic) 2.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.77 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 100.37 m3·mol-1 Chemaxon Polarizability 37.33 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon