Dabrafenib

C₂₃H₂₀F₃N₅O₂S₂CAS 1195765-45-7519.56 g/mol

Open in Covalent MOL file

Aryl halide Sulfonamide

Properties

Molecular formula: C₂₃H₂₀F₃N₅O₂S₂
Molar mass: 519.56 g/mol
Exact mass: 519.1011 Da
logP: 5.20Crippen estimate
Polar surface area: 111.6 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 5

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child22.2% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child77.8% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure88.9% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects11.1% of notifiers
H411 Toxic to aquatic life with long lasting effects88.9% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P273, P280, P318, P319, P391, P405, P501

Identifiers

CAS number

1195765-45-7

SMILES

CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2cc[nH]c(=N)n2)s1

InChIKey

BFSMGDJOXZAERB-UHFFFAOYSA-N

InChI

InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-
GSK 2118436
Dabarefenib
Tafinlar
GSK 436
N-[3-[5-(2-Aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
Tafmlar
N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

Work with Dabrafenib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Dabrafenib mesylate1195768-06-9Salt

Similar compounds

Methyl 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluorobenzoate1195768-19-439 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook