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Molecule
Dabrafenib
CAS: 1195765-45-7 · C23H20F3N5O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1195765-45-7
- Molecular Formula
- C23H20F3N5O2S2
- Molecular Mass
- 519.57 g/mol
Identifiers
CAS Registry Number
1195765-45-7
SMILES
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2cc[nH]c(=N)n2)s1
InChI Key
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)
Names and Synonyms
- Dabrafenib Synonym
- Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro- Synonym
- Dabrafenib Synonym
- GSK 2118436 Synonym
- Dabarefenib Synonym
- Tafinlar Synonym
- GSK 436 Synonym
- N-[3-[5-(2-Aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide Synonym
- Tafmlar Synonym
- N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.57 g/mol | CAS Common Chemistry |
| 519.5740000000001 g/mol | RDKit | |
| 519.574 g/mol | RDKit | |
| 519.56 g/mol | chempirical lib | |
| 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 |
| 111.59 Ų | RDKit | |
| LogP | 5.195270000000003 | RDKit |
| 5.1953 | RDKit | |
| Molar Refractivity | 126.81090000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 519.1010515400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 519.57 g/mol. Edit any field — others recompute live.
