N-[3-[[2-[2-methoxy-4-(4-morpholino-1-piperidyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI004336

Name

N-[3-[[2-[2-methoxy-4-(4-morpholino-1-piperidyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

Molecular Formula

C₃₁H₃₅F₃N₈O₄

Molecular Weight

640.27 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[2-[2-methoxy-4-(4-morpholino-1-piperidyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

InChI

InChI=1S/C31H35F3N8O4/c1-3-27(43)36-20-5-4-6-21(17-20)37-30(44)40-28-24(31(32,33)34)19-35-29(39-28)38-25-8-7-23(18-26(25)45-2)41-11-9-22(10-12-41)42-13-15-46-16-14-42/h3-8,17-19,22H,1,9-16H2,2H3,(H,36,43)(H3,35,37,38,39,40,44)

InChI Key

JVWAVNBPUABHNZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

640.27 g/mol

Computed by RDKit

logP

4.8

Computed by ALOGPS

logS

-4.66

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

132.98 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.