chempirical

Rociletinib

C27H28F3N7O3CAS 1374640-70-6555.56 g/mol

Open in Covalent MOL file
ONNNHNNNHNHOFFFO
AlkeneAlkyl halideAmideEtherSecondary amineTertiary amine

Properties

Molecular formula
C27H28F3N7O3
Molar mass
555.56 g/mol
Exact mass
555.2206 Da
logP
4.78Crippen estimate
Polar surface area
111.7 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
8

Identifiers

CAS number
1374640-70-6
SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
InChIKey
HUFOZJXAKZVRNJ-UHFFFAOYSA-N
InChI
InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)

Weigh it out

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

Names and synonyms

1 names
  • Co-1686

Work with Rociletinib

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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook