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Molecule
Entrectinib
CAS: 1108743-60-7 · C31H34F2N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1108743-60-7
- Molecular Formula
- C31H34F2N6O2
- Molecular Mass
- 560.65 g/mol
Identifiers
CAS Registry Number
1108743-60-7
SMILES
CN1CCN(c2ccc(C(=O)N=c3[nH][nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChI Key
HAYYBYPASCDWEQ-UHFFFAOYSA-N
InChI
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
Names and Synonyms
- Entrectinib Common Name
- Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]- Synonym
- N-[5-[(3,5-Difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]benzamide Synonym
- Entrectinib Synonym
- RXDX 101 Synonym
- NMS-E 628 Synonym
- Rozlytrek Synonym
- NMS-E628 Synonym
- RXDX-101 Synonym
- RG 6268 Synonym
- RG6268 Synonym
- RG-6268 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 560.65 g/mol | CAS Common Chemistry |
| 560.6490000000001 g/mol | RDKit | |
| 560.649 g/mol | RDKit | |
| 561.657 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NNC=2C=CC(=CC12)CC=3C=C(F)C=C(F)C3)C4=CC=C(C=C4NC5CCOCC5)N6CCN(C)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) | CAS Common Chemistry |
| InChI Key | InChIKey=HAYYBYPASCDWEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Entrectinib | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 88.75 Ų | RDKit |
| 80.71 Ų | chempirical lib | |
| LogP | 4.448800000000004 | RDKit |
| 4.4488 | RDKit | |
| Molar Refractivity | 155.32259999999974 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3548 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 560.271130768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 560.65 g/mol. Edit any field — others recompute live.
