pyrazolopyrimidine 4n   

GtoPdb Ligand ID: 10281

Compound class: Synthetic organic
Comment: Pyrazolopyrimidine 4n was discovered as the most potent analogue in a SAR campaign to identify novel activators of the TRPC3/6/7 cation channels [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 79.96
Molecular weight 448.17
XLogP 4.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)N1CCC(CC1)c1cc(O)n2c(n1)c(c1ccc(cc1)C(F)(F)F)c(n2)C
Isomeric SMILES CCOC(=O)N1CCC(CC1)c1cc(O)n2c(n1)c(c1ccc(cc1)C(F)(F)F)c(n2)C
InChI InChI=1S/C22H23F3N4O3/c1-3-32-21(31)28-10-8-14(9-11-28)17-12-18(30)29-20(26-17)19(13(2)27-29)15-4-6-16(7-5-15)22(23,24)25/h4-7,12,14,30H,3,8-11H2,1-2H3
InChI Key JCCIFATWQJZIDU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
Database Links
GtoPdb PubChem SID 381744962
PubChem CID 121279842
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