1-[(3R)-3-[4-amino-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI003300

Name

1-[(3R)-3-[4-amino-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₀H₁₉F₃N₆O

Molecular Weight

416.16 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

1-[(3R)-3-[4-amino-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C20H19F3N6O/c1-2-15(30)28-9-3-4-14(10-28)29-19-16(18(24)25-11-26-19)17(27-29)12-5-7-13(8-6-12)20(21,22)23/h2,5-8,11,14H,1,3-4,9-10H2,(H2,24,25,26)/t14-/m1/s1

InChI Key

VLDHVXBVOGCJAR-CQSZACIVSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

416.16 g/mol

Computed by RDKit

logP

2.52

Computed by ALOGPS

logS

-4.22

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

89.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.