2-chloro-N-[3-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008407
- Name
- 2-chloro-N-[3-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C20H15ClF4N4O2
- Molecular Weight
- 454.0819663 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C20H15ClF4N4O2/c21-9-18(30)29-13-2-1-3-14(7-13)31-19-8-17(27-11-28-19)26-10-12-4-5-16(22)15(6-12)20(23,24)25/h1-8,11H,9-10H2,(H,29,30)(H,26,27,28)
- InChI Key
- BABNXNUZLDDLPV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCc3ccc(F)c(C(F)(F)F)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
454.0819663 g/mol
Computed by RDKit
- logP
-
4.29
Computed by ALOGPS
- logS
-
-5.08
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
76.14 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.