PF-3845

CovInDB Inhibitor

CI000778

Name

PF-3845

Molecular Formula

C₂₄H₂₃F₃N₄O₂

Molecular Weight

456.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-(3-pyridyl)-4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]piperidine-1-carboxamide

InChI

InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)

InChI Key

NBOJHRYUGLRASX-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1

Cocrystal structures

2WAP 3LJ6

Molecular Weight

456.5 g/mol

Computed by RDKit

logP

4.5

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

33

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.