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Sorafenib-d3

CAT: 0572-TRC-S676852-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S676852-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1130115-44-4
Hazard Statement
May damage fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Molecular Formula
C21 2H3 H13 Cl F3 N4 O3
Molecular Weight
467.84
InChI
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/i1D3
Additionnal Information
IUPAC name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Donafenib

CM-4307 is under investigation in clinical trial NCT03602495 (Donafenib in 131I-Refractory Differentiated Thyroid Cancer).

CAS Number1130115-44-4
PubChem CID25191001
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide
Molecular FormulaC21H16ClF3N4O3
Molecular Weight467.8
XLogP4.1
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity646
SMILES
[2H]C([2H])([2H])NC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/i1D3
InChIKey
MLDQJTXFUGDVEO-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Donafenib
CAS: 1130115-44-4
CID: 25191001
Formula: C21H16ClF3N4O3
MW: 467.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.8
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass467.1051328
Monoisotopic Mass467.1051328
Topological Polar Surface Area92.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity646
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-S01788-01Sorafenib-d3
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