S829-2206 Screening compound: 4-({4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}methyl)benzonitrile

S829-2206 Screening compound: 4-({4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}methyl)benzonitrile
S829-2206 Screening compound: 4-({4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S829-2206
4-({4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}methyl)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

S829-2206

Molecular Formula

C18H23F2N3O (C18 H23 F2 N3 O)

Compound Name

4-({4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}methyl)benzonitrile

IUPAC name

4-({4-[(2S)-44-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl}methyl)benzonitrile

SMILES

N#Cc1ccc(CN(CC2)CCC2N(C2)[C@H](CO)CC2(F)F)cc1

InChI

InChI=1S/C18H23F2N3O/c19-18(20)9-17(12-24)23(13-18)16-5-7-22(8-6-16)11-15-3-1-14(10-21)2-4-15/h1-4,16-17,24H,5-9,11-13H2/t17-/m1/s1

InChI Key

GVUZQIHHEQBKFR-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.191

Distribution Coefficient, logD

1.799

Water Solubility, LogSw

-2.09

Polar Surface Area

41.181

Acid Dissociation Constant (pKa)

15.36

Base Dissociation Constant (pKb)

7.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.11

S829-2206 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S829-2206 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S829-2206?
Check Price and Availability of S829-2206, 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 S829-2206 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S829-2206
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S829-2206
  • 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 S829-2206 available by request