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Molecule
Cabozantinib S-Malate
CAS: 1140909-48-3 · C32H30FN3O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1140909-48-3
- Molecular Formula
- C32H30FN3O10
- Molecular Mass
- 635.60 g/mol
Identifiers
CAS Registry Number
1140909-48-3
SMILES
COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O
InChI Key
HFCFMRYTXDINDK-WNQIDUERSA-N
InChI
InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
Names and Synonyms
- Cabozantinib S-Malate Synonym
- Butanedioic acid, 2-hydroxy-, (2S)-, compd. with N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N′-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide (1:1) Synonym
- XL 184 Synonym
- Cabozantinib S-malate Synonym
- Cometriq Synonym
- (2S)-2-Hydroxybutanedioic acid compd. with N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N′-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 635.60 g/mol | CAS Common Chemistry |
| 635.6010000000003 g/mol | RDKit | |
| 635.601 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)C(=O)O.O=C(NC1=CC=C(F)C=C1)C2(C(=O)NC3=CC=C(OC=4C=CN=C5C=C(OC)C(OC)=CC54)C=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HFCFMRYTXDINDK-WNQIDUERSA-N | CAS Common Chemistry |
| Name | Cabozantinib S-malate | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 193.60999999999999 Ų | RDKit |
| 193.61 Ų | RDKit | |
| 193.08 Ų | chempirical lib | |
| LogP | 4.447400000000002 | RDKit |
| 4.4474 | RDKit | |
| Molar Refractivity | 162.58479999999975 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2188 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 635.1915223800002 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
160
140
120
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20
0 ppm
| 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 = 635.60 g/mol. Edit any field — others recompute live.
