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Cabozantinib S-Malate
CAS: 1140909-48-3 | C32H30FN3O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1140909-48-3
Molecular Formula:
C32H30FN3O10
Molecular Mass:
635.60 g/mol
Names and Synonyms:
Cabozantinib S-Malate
Butanedioic acid, 2-hydroxy-, (2S)-, compd. with N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N′-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide (1:1)
XL 184
Cabozantinib S-malate
Cometriq
(2S)-2-Hydroxybutanedioic acid compd. with N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N′-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide (1:1)
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 635.60 g/mol | CAS Common Chemistry |
| 635.6010000000003 g/mol | RDKit | |
| 635.1915223800002 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 |
| LogP | 4.447400000000002 | RDKit |
| Molar Refractivity | 162.58479999999975 | RDKit |
