N-Pyridin-3-yl-3-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]pyrrolidine-1-carboxamide

CovInDB Inhibitor

CI001136

Name

N-Pyridin-3-yl-3-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]pyrrolidine-1-carboxamide

Molecular Formula

C₂₃H₂₁F₃N₄O₂

Molecular Weight

442.4 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-(3-pyridyl)-3-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]pyrrolidine-1-carboxamide

InChI

InChI=1S/C23H21F3N4O2/c24-23(25,26)18-6-7-21(28-13-18)32-20-5-1-3-16(12-20)11-17-8-10-30(15-17)22(31)29-19-4-2-9-27-14-19/h1-7,9,12-14,17H,8,10-11,15H2,(H,29,31)

InChI Key

ZEMGUJMXQMXESE-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

442.4 g/mol

Computed by RDKit

logP

4.14

Computed by ALOGPS

logS

-4.59

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

67.35 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.