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Molecule
Encorafenib
CAS: 1269440-17-6 · C22H27ClFN7O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1269440-17-6
- Molecular Formula
- C22H27ClFN7O4S
- Molecular Mass
- 540.02 g/mol
Identifiers
CAS Registry Number
1269440-17-6
SMILES
COC(O)=N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChI Key
CMJCXYNUCSMDBY-ZDUSSCGKSA-N
InChI
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
Names and Synonyms
- Encorafenib Synonym
- Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester Synonym
- LGX 818 Synonym
- (S)-Methyl [1-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonamido)phenyl]-1-isopropyl-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate Synonym
- NVP-LGX 818NXA Synonym
- Encorafenib Synonym
- Braftovi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.02 g/mol | CAS Common Chemistry |
| 540.0210000000002 g/mol | RDKit | |
| 540.021 g/mol | RDKit | |
| 541.019 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC(C)CNC=1N=CC=C(N1)C2=CN(N=C2C=3C=C(Cl)C=C(NS(=O)(=O)C)C3F)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CMJCXYNUCSMDBY-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Encorafenib | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 143.62 Ų | RDKit |
| LogP | 4.112800000000003 | RDKit |
| 4.1128 | RDKit | |
| Molar Refractivity | 137.5329999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 539.1517792440001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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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 = 540.02 g/mol. Edit any field — others recompute live.
