N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridyl]oxy]phenyl]prop-2-enamide

CovInDB Inhibitor

CI005449

Name

N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridyl]oxy]phenyl]prop-2-enamide

Molecular Formula

C₂₇H₂₈F₃N₅O₃

Molecular Weight

527.2144244 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridyl]oxy]phenyl]prop-2-enamide

InChI

InChI=1S/C27H28F3N5O3/c1-4-25(36)31-18-6-5-7-20(16-18)38-26-21(27(28,29)30)9-11-24(33-26)32-22-10-8-19(17-23(22)37-3)35-14-12-34(2)13-15-35/h4-11,16-17H,1,12-15H2,2-3H3,(H,31,36)(H,32,33)

InChI Key

NZLARQLGUAXRDT-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2C(F)(F)F)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

527.2144244 g/mol

Computed by RDKit

logP

5.14

Computed by ALOGPS

logS

-6.595

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

78.96 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.