CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | White to off-white crystalline solid |
|---|---|
| Melting Point | 272°C |
| Solubility | <1 mg/mL |
| LogP | 5.1 |
| Stability/Shelf Life | Stable if stored as directed; avoid strong oxidizing agents |
| Decomposition | Dangerous products of decomposition: thermal ecomposition may produce toxic gases such as carbon monoxide, carbon dioxide, and nitrogen oxides. |
| Caco2 Permeability | 2.9e-06 |
| Dissociation Constants | 7.1 |
COMPUTED DESCRIPTORS
| Molecular Weight | 489.9 g/mol |
|---|---|
| XLogP3 | 5 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 489.0725466 g/mol |
| Monoisotopic Mass | 489.0725466 g/mol |
| Topological Polar Surface Area | 100 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 790 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Vemurafenib is a pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has a role as an antineoplastic agent and a B-Raf inhibitor. It is a pyrrolopyridine, a sulfonamide, a member of monochlorobenzenes, a difluorobenzene and an aromatic ketone.