S830-4731 Screening compound: 4-{4,4-difluoro-3-[(pyridin-2-yloxy)methyl]piperidine-1-carbonyl}benzonitrile

S830-4731 Screening compound: 4-{4,4-difluoro-3-[(pyridin-2-yloxy)methyl]piperidine-1-carbonyl}benzonitrile
S830-4731 Screening compound: 4-{4,4-difluoro-3-[(pyridin-2-yloxy)methyl]piperidine-1-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S830-4731
4-{4,4-difluoro-3-[(pyridin-2-yloxy)methyl]piperidine-1-carbonyl}benzonitrile

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

S830-4731

Molecular Formula

C19H17F2N3O2 (C19 H17 F2 N3 O2)

Compound Name

4-{4,4-difluoro-3-[(pyridin-2-yloxy)methyl]piperidine-1-carbonyl}benzonitrile

IUPAC name

4-{44-difluoro-3-[(pyridin-2-yloxy)methyl]piperidine-1-carbonyl}benzonitrile

SMILES

N#Cc(cc1)ccc1C(N(CC1)CC(COc2ncccc2)C1(F)F)=O

InChI

InChI=1S/C19H17F2N3O2/c20-19(21)8-10-24(18(25)15-6-4-14(11-22)5-7-15)12-16(19)13-26-17-3-1-2-9-23-17/h1-7,9,16H,8,10,12-13H2/t16-/m1/s1

InChI Key

KSXVPPOYWDHKNK-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD30459104

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.643

Distribution Coefficient, logD

2.643

Water Solubility, LogSw

-2.76

Polar Surface Area

50.052

Acid Dissociation Constant (pKa)

25.20

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.58

S830-4731 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S830-4731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S830-4731?
Check Price and Availability of S830-4731, 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 S830-4731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S830-4731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S830-4731
  • 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 S830-4731 available by request