Nexavar

C₂₈H₂₄ClF₃N₄O₆SCAS 475207-59-1637.03 g/mol

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Alkyl halide Amide Aryl halide Ether Sulfonic acid

Properties

Molecular formula: C₂₈H₂₄ClF₃N₄O₆S
Molar mass: 637.03 g/mol
Exact mass: 636.1057 Da
logP: 6.80Crippen estimate
Polar surface area: 150.2 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed31% of notifiers
H332 Harmful if inhaled28.6% of notifiers
H360 May damage fertility or the unborn child73.8% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure64.3% of notifiers
H412 Harmful to aquatic life with long lasting effects21.4% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P271, P273, P280, P301+P317, P304+P340, P317, P318, P319, P330, P405, P501

Identifiers

CAS number

475207-59-1

SMILES

CNC(=O)c1cc(Oc2ccc(NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1

InChIKey

IVDHYUQIDRJSTI-UHFFFAOYSA-N

InChI

InChI=1S/C21H16ClF3N4O3.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-, 4-methylbenzenesulfonate (1:1)
2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-, mono(4-methylbenzenesulfonate)
BAY 43-9006 mono-p-tosylate
Sorafenib tosylate
BAY 54-9085
Sorafenib p-toluenesulfonate

Work with Nexavar

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Sorafenib284461-73-0Free base Sodium p-toluenesulfonate657-84-1Salt Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt Trump IR134127-48-3Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt

Similar compounds

Regorafenib755037-03-766 % similar 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrochloride (1:1)835621-07-365 % similar Regorafenib monohydrate1019206-88-251 % similar 4-(4-Aminophenoxy)-N-methylpicolinamide284462-37-939 % similar 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide757251-39-138 % similar Triclocarban101-20-231 % similar 4-Chloro-N-methylpicolinamide220000-87-330 % similar 4-((2-(((1R,2R)-2-Hydroxycyclohexyl)amino)benzo[D]thiazol-6-yl)oxy)-N-methylpicolinamide953769-46-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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