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Molecule
Crizotinib
CAS: 877399-52-5 · C21H22Cl2FN5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 877399-52-5
- Molecular Formula
- C21H22Cl2FN5O
- Molecular Mass
- 450.35 g/mol
Identifiers
CAS Registry Number
877399-52-5
SMILES
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChI Key
KTEIFNKAUNYNJU-GFCCVEGCSA-N
InChI
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
Names and Synonyms
- Crizotinib Common Name
- 2-Pyridinamine, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]- Synonym
- 3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine Synonym
- [3-[[(R)-1-(2,6-Dichloro-3-fluorophenyl)ethyl]oxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-yl]amine Synonym
- PF 2341066 Synonym
- PF 02341066 Synonym
- Crizotinib Synonym
- (R)-3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-ylamine Synonym
- Xalkori Synonym
- 3-((R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.35 g/mol | CAS Common Chemistry |
| 450.34500000000014 g/mol | RDKit | |
| 450.345 g/mol | RDKit | |
| 451.347 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(Cl)C(=C1Cl)C(OC=2C=C(C=NC2N)C=3C=NN(C3)C4CCNCC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KTEIFNKAUNYNJU-GFCCVEGCSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | Crizotinib | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.99 Ų | RDKit |
| 84.0 Ų | chempirical lib | |
| LogP | 5.037700000000004 | RDKit |
| 5.0377 | RDKit | |
| Molar Refractivity | 116.47410000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 449.118543904 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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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 = 450.35 g/mol. Edit any field — others recompute live.
