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Molecule
Vemurafenib
CAS: 1029872-54-5 · C23H18ClF2N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1029872-54-5
- Molecular Formula
- C23H18ClF2N3O3S
- Molecular Mass
- 489.93 g/mol
Identifiers
CAS Registry Number
1029872-54-5
SMILES
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChI Key
GPXBXXGIAQBQNI-UHFFFAOYSA-N
InChI
InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
Names and Synonyms
- Vemurafenib Synonym
- 1-Propanesulfonamide, N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]- Synonym
- N-[3-[[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide Synonym
- Vemurafenib Synonym
- Ro 51-85426 Synonym
- RG 7204 Synonym
- PLX 4032 Synonym
- Zelboraf Synonym
- Propane-1-sulfonic acid [3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]amide Synonym
- RO 5185426 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 489.93 g/mol | CAS Common Chemistry |
| 489.9310000000001 g/mol | RDKit | |
| 489.931 g/mol | RDKit | |
| 490.929 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CNC2=NC=C(C=C21)C=3C=CC(Cl)=CC3)C=4C(F)=CC=C(NS(=O)(=O)CCC)C4F | CAS Common Chemistry |
| InChI | InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=GPXBXXGIAQBQNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vemurafenib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 91.92 Ų | RDKit |
| LogP | 5.544200000000004 | RDKit |
| 5.5442 | RDKit | |
| Molar Refractivity | 124.03070000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| Exact Mass | 489.072546556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 489.93 g/mol. Edit any field — others recompute live.
