4676-0659 Screening compound: 2-({2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid

4676-0659 Screening compound: 2-({2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
4676-0659 Screening compound: 2-({2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4676-0659
2-({2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid

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

4676-0659

Molecular Formula

C17H11F3N2O4S (C17 H11 F3 N2 O4 S)

Compound Name

2-({2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid

IUPAC name

2-({25-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid

SMILES

OC(c1cccnc1SC(CC(N1c2cc(C(F)(F)F)ccc2)=O)C1=O)=O

InChI

InChI=1S/C17H11F3N2O4S/c18-17(19,20)9-3-1-4-10(7-9)22-13(23)8-12(15(22)24)27-14-11(16(25)26)5-2-6-21-14/h1-7,12H,8H2,(H,25,26)/t12-/m0/s1

InChI Key

DBBGNZNRWGZZSC-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD01847788

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.349

Distribution Coefficient, logD

0.250

Water Solubility, LogSw

-2.80

Polar Surface Area

66.745

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

-2.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.60

4676-0659 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4676-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4676-0659?
Check Price and Availability of 4676-0659, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4676-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4676-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4676-0659
  • 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 4676-0659 available by request