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Molecule
Sonidegib
CAS: 956697-53-3 · C26H26F3N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 956697-53-3
- Molecular Formula
- C26H26F3N3O3
- Molecular Mass
- 485.51 g/mol
Identifiers
CAS Registry Number
956697-53-3
SMILES
Cc1c(C(O)=Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChI Key
VZZJRYRQSPEMTK-CALCHBBNNA-N
InChI
InChI=1/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
Names and Synonyms
- Sonidegib Common Name
- [1,1′-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4′-(trifluoromethoxy)-, rel- Synonym
- rel-N-[6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4′-(trifluoromethoxy)[1,1′-biphenyl]-3-carboxamide Synonym
- NVP-LDE 225 Synonym
- LDE 225 Synonym
- Sonidegib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 485.51 g/mol | CAS Common Chemistry |
| 485.5060000000001 g/mol | RDKit | |
| 485.506 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CN=C(C=C1)N2CC(OC(C)C2)C)C3=CC=CC(C4=CC=C(OC(F)(F)F)C=C4)=C3C | CAS Common Chemistry |
| InChI | InChI=1/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ | CAS Common Chemistry |
| InChI Key | InChIKey=VZZJRYRQSPEMTK-CALCHBBNNA-N | CAS Common Chemistry |
| Name | Sonidegib | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.18 Ų | RDKit |
| 66.42 Ų | chempirical lib | |
| LogP | 6.205520000000005 | RDKit |
| 6.2055 | RDKit | |
| Molar Refractivity | 128.58280000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 485.19262635199993 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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| 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 = 485.51 g/mol. Edit any field — others recompute live.
