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Molecule
Cobimetinib
CAS: 934660-93-2 · C21H21F3IN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 934660-93-2
- Molecular Formula
- C21H21F3IN3O2
- Molecular Mass
- 531.32 g/mol
Identifiers
CAS Registry Number
934660-93-2
SMILES
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChI Key
BSMCAPRUBJMWDF-KRWDZBQOSA-N
InChI
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
Names and Synonyms
- Cobimetinib Synonym
- Methanone, [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl][3-hydroxy-3-(2S)-2-piperidinyl-1-azetidinyl]- Synonym
- [3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl][3-hydroxy-3-(2S)-2-piperidinyl-1-azetidinyl]methanone Synonym
- XL 518 Synonym
- GDC 0973 Synonym
- Cobimetinib Synonym
- RG 7421 Synonym
- [3,4-Difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone Synonym
- RG7421 Synonym
- RG-7421 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 531.32 g/mol | CAS Common Chemistry |
| 531.3160000000003 g/mol | RDKit | |
| 531.316 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C(F)=C1NC2=CC=C(I)C=C2F)N3CC(O)(C3)C4NCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BSMCAPRUBJMWDF-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | Cobimetinib | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.60000000000001 Ų | RDKit |
| 64.6 Ų | RDKit | |
| 64.37 Ų | chempirical lib | |
| LogP | 3.781100000000002 | RDKit |
| 3.7811 | RDKit | |
| Molar Refractivity | 115.25270000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 531.063059572 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 531.32 g/mol. Edit any field — others recompute live.
