Rociletinib

CovInDB Inhibitor

CI001204

Name

Rociletinib

Molecular Formula

C₂₇H₂₈F₃N₇O₃

Molecular Weight

555.6 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

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)

InChI Key

HUFOZJXAKZVRNJ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1

Cocrystal structures

5XDL 5UWD 5XDK

Molecular Weight

555.6 g/mol

Computed by RDKit

logP

4.42

Computed by ALOGPS

logS

-4.54

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

111.72 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.