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Molecule
Apalutamide
CAS: 956104-40-8 · C21H15F4N5O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 956104-40-8
- Molecular Formula
- C21H15F4N5O2S
- Molecular Mass
- 477.44 g/mol
Identifiers
CAS Registry Number
956104-40-8
SMILES
CN=C(O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChI Key
HJBWBFZLDZWPHF-UHFFFAOYSA-N
InChI
InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
Names and Synonyms
- Apalutamide Common Name
- Benzamide, 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-thioxo-5,7-diazaspiro[3.4]oct-5-yl]-2-fluoro-N-methyl- Synonym
- 4-[7-[6-Cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-thioxo-5,7-diazaspiro[3.4]oct-5-yl]-2-fluoro-N-methylbenzamide Synonym
- 4-[7-[6-Cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide Synonym
- ARN 509 Synonym
- A 52 Synonym
- Apalutamide Synonym
- AR 509 Synonym
- Erleada Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.44 g/mol | CAS Common Chemistry |
| 477.4430000000002 g/mol | RDKit | |
| 477.443 g/mol | RDKit | |
| 477.436 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NC=C(C=C1C(F)(F)F)N2C(=O)C3(N(C4=CC=C(C(=O)NC)C(F)=C4)C2=S)CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) | CAS Common Chemistry |
| InChI Key | InChIKey=HJBWBFZLDZWPHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Apalutamide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.82 Ų | RDKit |
| LogP | 4.106380000000002 | RDKit |
| 4.1064 | RDKit | |
| Molar Refractivity | 114.58880000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 477.0882586 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 477.44 g/mol. Edit any field — others recompute live.
