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Regorafenib Hydrochloride

CAT: 0127-BUP13589-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13589-01Size:5 mg
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CAS Number
835621-07-3
Synonyms
BAY73-4506 hydrochloride
Purity
=98%
Smiles
Cl.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1

Chemical Information

4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide hydrochloride
CAS Number835621-07-3
PubChem CID66577009
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
Molecular FormulaC21H16Cl2F4N4O3
Molecular Weight519.3
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity686
SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F.Cl
InChI
InChI=1S/C21H15ClF4N4O3.ClH/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H
InChIKey
ACSWJKPZXNIVMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide hydrochloride
CAS: 835621-07-3
CID: 66577009
Formula: C21H16Cl2F4N4O3
MW: 519.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass518.0535584
Monoisotopic Mass518.0535584
Topological Polar Surface Area92.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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