N-(3-pyridyl)-3-[3-[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]prop-1-ynyl]azetidine-1-carboxamide

Inhibitor information

CovInDB Inhibitor
CI002787
Name
N-(3-pyridyl)-3-[3-[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]prop-1-ynyl]azetidine-1-carboxamide
Molecular Formula
C24H19F3N4O2
Molecular Weight
452.15 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-(3-pyridyl)-3-[3-[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]prop-1-ynyl]azetidine-1-carboxamide
InChI
InChI=1S/C24H19F3N4O2/c25-24(26,27)19-9-10-22(29-13-19)33-21-8-2-5-17(12-21)4-1-6-18-15-31(16-18)23(32)30-20-7-3-11-28-14-20/h2-3,5,7-14,18H,4,15-16H2,(H,30,32)
InChI Key
HHHJHLKVQGHUPI-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1cccnc1)N1CC(C#CCc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

452.15 g/mol

Computed by RDKit

logP

4.18

Computed by ALOGPS

logS

-5.19

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

4

Computed by RDKit

Topological Polar Surface Area

67.35 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC3273896

Similarity Score: 0.70

ZC1529244

Similarity Score: 0.52

ZC2264811

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.