chempirical

Regorafenib

C21H15ClF4N4O3CAS 755037-03-7482.82 g/mol

Open in Covalent MOL file
NHOONHOHNClFFFFN
Alkyl halideAmideAryl halideEther

Properties

Molecular formula
C21H15ClF4N4O3
Molar mass
482.82 g/mol
Exact mass
482.0769 Da
logP
5.70Crippen estimate
Polar surface area
95.8 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
5

Identifiers

CAS number
755037-03-7
SMILES
CNC(=O)c1cc(Oc2ccc(NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIKey
FNHKPVJBJVTLMP-UHFFFAOYSA-N
InChI
InChI=1S/C21H15ClF4N4O3/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)

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Names and synonyms

5 names
  • 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-
  • 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide
  • 4-[4-[N′-(4-Chloro-3-trifluoromethylphenyl)ureido]-3-fluorophenoxy]pyridine-2-carboxylic acid methylamide
  • BAY 73-4506
  • Stivarga

Work with Regorafenib

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

Similar compounds

2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrochloride (1:1)835621-07-397 % similar Sorafenib284461-73-080 % similar Regorafenib monohydrate1019206-88-270 % similar Nexavar475207-59-166 % similar 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide757251-39-149 % similar 4-(4-Aminophenoxy)-N-methylpicolinamide284462-37-942 % similar N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea1020172-07-942 % similar 4-Chloro-N-methylpicolinamide220000-87-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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