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Dabrafenib
CAS: 1195765-45-7 | C23H20F3N5O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1195765-45-7
Molecular Formula:
C23H20F3N5O2S2
Molecular Mass:
519.57 g/mol
Names and Synonyms:
Dabrafenib
Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-
Dabrafenib
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
Identifiers:
SMILES:
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2cc[nH]c(=N)n2)s1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.57 g/mol | CAS Common Chemistry |
| 519.5740000000001 g/mol | RDKit | |
| 519.1010515400001 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC=1C=CC=C(C1F)C=2N=C(SC2C=3N=C(N=CC3)N)C(C)(C)C)C=4C(F)=CC=CC4F | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=BFSMGDJOXZAERB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dabrafenib | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 111.58999999999999 Ų | RDKit |
| LogP | 5.195270000000003 | RDKit |
| Molar Refractivity | 126.81090000000005 | RDKit |
