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Sorafenib (D4) 1mg

CAT: 0628-A21495-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A21495-1Size:1 mg
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CAS Number
1207560-07-3

Chemical Information

Sorafenib-d4
CAS Number1207560-07-3
PubChem CID44814842
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,5,6-tetradeuteriophenoxy]-N-methylpyridine-2-carboxamide
Molecular FormulaC21H16ClF3N4O3
Molecular Weight468.8
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]C1=C(C(=C(C(=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)[2H])[2H])OC3=CC(=NC=C3)C(=O)NC)[2H]
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)/i2D,3D,5D,6D
InChIKey
MLDQJTXFUGDVEO-KDWOUJHVSA-N
Chemical Structure
2D Structure
2D structure of Sorafenib-d4
CAS: 1207560-07-3
CID: 44814842
Formula: C21H16ClF3N4O3
MW: 468.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.8
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass468.1114095
Monoisotopic Mass468.1114095
Topological Polar Surface Area92.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity646
Isotope Atom Count4
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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