S829-1533 Screening compound: 1-{4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}-2,2-dimethyl-1-butanone

S829-1533 Screening compound: 1-{4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}-2,2-dimethyl-1-butanone
S829-1533 Screening compound: 1-{4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}-2,2-dimethyl-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S829-1533
1-{4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}-2,2-dimethyl-1-butanone

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

S829-1533

Molecular Formula

C16H28F2N2O2 (C16 H28 F2 N2 O2)

Compound Name

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

IUPAC name

1-{4-[(2S)-44-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-22-dimethylbutan-1-one

SMILES

CCC(C)(C)C(N(CC1)CCC1N(C1)[C@H](CO)CC1(F)F)=O

InChI

InChI=1S/C16H28F2N2O2/c1-4-15(2,3)14(22)19-7-5-12(6-8-19)20-11-16(17,18)9-13(20)10-21/h12-13,21H,4-11H2,1-3H3/t13-/m1/s1

InChI Key

YCRGIHNKLGQJOJ-CYBMUJFWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.41

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

2.615

Distribution Coefficient, logD

2.497

Water Solubility, LogSw

-2.27

Polar Surface Area

37.312

Acid Dissociation Constant (pKa)

15.36

Base Dissociation Constant (pKb)

6.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

93.75

S829-1533 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 S829-1533 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S829-1533?
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What is the minimum amount of S829-1533 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S829-1533
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S829-1533
  • 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 S829-1533 available by request