2-(4-bromo-3,5-dichloro-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008300
- Name
- 2-(4-bromo-3,5-dichloro-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C21H22BrCl2N5O2
- Molecular Weight
- 525.0333924 g/mol
- Structure
-
- IUPAC Name
- 2-(4-bromo-3,5-dichloro-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C21H22BrCl2N5O2/c1-2-16(30)28-7-4-11(5-8-28)15-3-6-26-21-17(20(25)31)19(27-29(15)21)12-9-13(23)18(22)14(24)10-12/h2,9-11,15,26H,1,3-8H2,(H2,25,31)
- InChI Key
- SXKQCOANBPFCHG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Br)c(Cl)c4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
525.0333924 g/mol
Computed by RDKit
- logP
-
3.42
Computed by ALOGPS
- logS
-
-4.74
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
93.25 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.