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2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-(CAS No. 284461-73-0)

2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl- C21H16ClF3N4O3 (cas 284461-73-0) Molecular Structure

284461-73-0 Structure

Identification and Related Records

【Name】
2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-
【CAS Registry number】
284461-73-0
【Synonyms】
BAY43-9006
N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[4-[2-(N-methylcarbamoyl)-4-pyridyloxy]phenyl]urea
【Molecular Formula】
C21H16ClF3N4O3 (Products with the same molecular formula)
【Molecular Weight】
464.82495
【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)
【InChIKey】
MLDQJTXFUGDVEO-UHFFFAOYSA-N
【Canonical SMILES】
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
【MOL File】
284461-73-0.mol

Chemical and Physical Properties

【Appearance】
White to off-white solid
【Density】
1.454 g/cm3
【Melting Point】
225~235oC
【Boiling Point】
523.3 °C at 760 mmHg
【Vapour】
4.76E-11mmHg at 25°C
【Flash Point】
270.3 °C
【Water】
Soluble in DMSO; very poorly soluble in water
【Solubilities】
Soluble in DMSO; very poorly soluble in water
【Computed Properties】
Molecular Weight:464.82495 [g/mol]
Molecular Formula:C21H16ClF3N4O3
XLogP3-AA:4.1
H-Bond Donor:3
H-Bond Acceptor:7
Rotatable Bond Count:5
Tautomer Count:6
Exact Mass:464.086303
MonoIsotopic Mass:464.086303
Topological Polar Surface Area:92.4
Heavy Atom Count:32
Formal Charge:0
Complexity:646
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:3
Feature 3D Ring Count:3
Effective Rotor Count:9
Conformer Sampling RMSD:1
CID Conformer Count:150

Use and Manufacturing

【Usage】

1. Sorafenib tosylate (284461-73-0) is commonly used as a potent RAF kinase inhibitor.
2. Sorafenib tosylate (284461-73-0) is also used as antineoplastic drug.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances that inhibit or prevent the proliferation of NEOPLASMS.
- Agents that inhibit PROTEIN KINASES.

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