chempirical

Cobimetinib

C21H21F3IN3O2CAS 934660-93-2531.32 g/mol

Open in Covalent MOL file
OFFNHIFNOHHN
AlcoholAmideAryl halideSecondary amine

Properties

Molecular formula
C21H21F3IN3O2
Molar mass
531.32 g/mol
Exact mass
531.0631 Da
logP
3.78Crippen estimate
Polar surface area
64.6 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
934660-93-2
SMILES
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey
BSMCAPRUBJMWDF-KRWDZBQOSA-N
InChI
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

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Names and synonyms

8 names
  • Methanone, [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl][3-hydroxy-3-(2S)-2-piperidinyl-1-azetidinyl]-
  • [3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl][3-hydroxy-3-(2S)-2-piperidinyl-1-azetidinyl]methanone
  • XL 518
  • GDC 0973
  • RG 7421
  • [3,4-Difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
  • RG7421
  • RG-7421

Work with Cobimetinib

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-(2-Fluoro-4-iodoanilino)-3,4-difluorobenzoic acid391211-97-553 % similar N-((2R)-2,3-Dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide391210-10-945 % similar Pd184352212631-79-343 % similar Gdc-06231168091-68-634 % similar As7030261236699-92-533 % similar 2-Fluoro-4-iodobenzoic acid124700-40-931 % similar Arry-424704, arry-704869357-68-631 % similar

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

Elsewhere

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