S829-1550 Screening compound: 1-{4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethan-1-one

S829-1550 Screening compound: 1-{4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethan-1-one
S829-1550 Screening compound: 1-{4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S829-1550
1-{4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethan-1-one

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

S829-1550

Molecular Formula

C18H23F3N2O2 (C18 H23 F3 N2 O2)

Compound Name

1-{4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethan-1-one

IUPAC name

1-{4-[(2S)-44-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethan-1-one

SMILES

OC[C@H](CC(C1)(F)F)N1C(CC1)CCN1C(Cc(cccc1)c1F)=O

InChI

InChI=1S/C18H23F3N2O2/c19-16-4-2-1-3-13(16)9-17(25)22-7-5-14(6-8-22)23-12-18(20,21)10-15(23)11-24/h1-4,14-15,24H,5-12H2/t15-/m0/s1

InChI Key

BCMHUIXDMZDNEG-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.39

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

2.453

Distribution Coefficient, logD

2.334

Water Solubility, LogSw

-2.31

Polar Surface Area

36.514

Acid Dissociation Constant (pKa)

15.36

Base Dissociation Constant (pKb)

6.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.11

S829-1550 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S829-1550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S829-1550?
Check Price and Availability of S829-1550, 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 S829-1550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S829-1550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S829-1550
  • 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 S829-1550 available by request