2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008293
- Name
- 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C27H27F2N5O3
- Molecular Weight
- 507.2081962 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C27H27F2N5O3/c1-2-23(35)33-13-10-16(11-14-33)21-9-12-31-27-24(26(30)36)25(32-34(21)27)17-3-6-19(7-4-17)37-22-8-5-18(28)15-20(22)29/h2-8,15-16,21,31H,1,9-14H2,(H2,30,36)
- InChI Key
- DFUIAUMNSYRTOL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
507.2081962 g/mol
Computed by RDKit
- logP
-
4.13
Computed by ALOGPS
- logS
-
-4.66
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
102.48 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.