J093-0833 Screening compound: 5-(furan-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

J093-0833 Screening compound: 5-(furan-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
J093-0833 Screening compound: 5-(furan-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J093-0833
5-(furan-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

J093-0833

Molecular Formula

C22H19F3N6O2 (C22 H19 F3 N6 O2)

Compound Name

5-(furan-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

IUPAC name

5-(furan-2-yl)-N-[2-(1234-tetrahydroisoquinolin-2-yl)ethyl]-7-(trifluoromethyl)-[124]triazolo[15-a]pyrimidine-2-carboxamide

SMILES

O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2n1)NCCN(CC1)Cc2c1cccc2

InChI

InChI=1S/C22H19F3N6O2/c23-22(24,25)18-12-16(17-6-3-11-33-17)27-21-28-19(29-31(18)21)20(32)26-8-10-30-9-7-14-4-1-2-5-15(14)13-30/h1-6,11-12H,7-10,13H2,(H,26,32)

InChI Key

KBSKKNDFFCHKEJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15080629

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.121

Distribution Coefficient, logD

2.737

Water Solubility, LogSw

-3.31

Polar Surface Area

66.259

Acid Dissociation Constant (pKa)

13.25

Base Dissociation Constant (pKb)

7.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

J093-0833 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J093-0833 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J093-0833?
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What is the minimum amount of J093-0833 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J093-0833
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J093-0833
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of J093-0833 available by request