chempirical

Encorafenib

C22H27ClFN7O4SCAS 1269440-17-6540.01 g/mol

Open in Covalent MOL file
OONHHNNNNClHNSOOFN
Aryl halideSecondary amineSulfonamide

Properties

Molecular formula
C22H27ClFN7O4S
Molar mass
540.01 g/mol
Exact mass
539.1518 Da
logP
4.11Crippen estimate
Polar surface area
143.6 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
9
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
1269440-17-6
SMILES
COC(O)=N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIKey
CMJCXYNUCSMDBY-ZDUSSCGKSA-N
InChI
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester
  • LGX 818
  • (S)-Methyl [1-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonamido)phenyl]-1-isopropyl-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
  • NVP-LGX 818NXA
  • Braftovi

Work with Encorafenib

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

Elsewhere

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