8016-8538 Screening compound: 2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-pyrrol-3-yl cyanide

8016-8538 Screening compound: 2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-pyrrol-3-yl cyanide
8016-8538 Screening compound: 2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-pyrrol-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8538
2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-pyrrol-3-yl cyanide

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

8016-8538

Molecular Formula

C11H8FN3O (C11 H8 FN3 O)

Compound Name

2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-pyrrol-3-yl cyanide

IUPAC name

2-amino-1-(4-fluorophenyl)-5-oxo-45-dihydro-1H-pyrrole-3-carbonitrile

SMILES

NC(N(C(C1)=O)c(cc2)ccc2F)=C1C#N

InChI

InChI=1S/C11H8FN3O/c12-8-1-3-9(4-2-8)15-10(16)5-7(6-13)11(15)14/h1-4H,5,14H2

InChI Key

PQDZIGMWAOVMQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01606401

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

217.2

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

0.680

Distribution Coefficient, logD

0.677

Water Solubility, LogSw

-1.38

Polar Surface Area

53.498

Acid Dissociation Constant (pKa)

9.55

Base Dissociation Constant (pKb)

-3.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.09

8016-8538 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 8016-8538 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8538?
Check Price and Availability of 8016-8538, 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 8016-8538 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8538
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8538
  • 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 8016-8538 available by request