(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

CovInDB Inhibitor

CI007292

Name

(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Molecular Formula

C27H29N5O3

Molecular Weight

471.2270398 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

InChI

InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1

InChI Key

RNOAOAWBMHREKO-QFIPXVFZSA-N

Canonical SMILES

C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1

Cocrystal structures

6J6M

Molecular Weight

471.2270398 g/mol

Computed by RDKit

logP

3.27

Computed by ALOGPS

logS

-4.66

Computed by ALOGPS

Heavy Atom Count

35

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 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.