G331-0050 Screening compound: 3-[(1-benzyl-1H-pyrrol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]urea

G331-0050 Screening compound: 3-[(1-benzyl-1H-pyrrol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]urea
G331-0050 Screening compound: 3-[(1-benzyl-1H-pyrrol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound G331-0050
3-[(1-benzyl-1H-pyrrol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]urea

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

G331-0050

Molecular Formula

C20H18F3N3O (C20 H18 F3 N3 O)

Compound Name

3-[(1-benzyl-1H-pyrrol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]urea

IUPAC name

3-[(1-benzyl-1H-pyrrol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]urea

SMILES

O=C(NCc1cccn1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1

InChI

InChI=1S/C20H18F3N3O/c21-20(22,23)16-8-4-9-17(12-16)25-19(27)24-13-18-10-5-11-26(18)14-15-6-2-1-3-7-15/h1-12H,13-14H2,(H2,24,25,27)

InChI Key

CAGVBLMMLOYURE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14998062

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.38

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.853

Distribution Coefficient, logD

4.853

Water Solubility, LogSw

-4.84

Polar Surface Area

35.934

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

-1.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

G331-0050 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with G331-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G331-0050?
Check Price and Availability of G331-0050, 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 G331-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G331-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G331-0050
  • 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 G331-0050 available by request