S826-4254 Screening compound: [(3S,4S)-1-(4-chloro-3-fluorobenzyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether

S826-4254 Screening compound: [(3S,4S)-1-(4-chloro-3-fluorobenzyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether
S826-4254 Screening compound: [(3S,4S)-1-(4-chloro-3-fluorobenzyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound S826-4254
[(3S,4S)-1-(4-chloro-3-fluorobenzyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether

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

S826-4254

Molecular Formula

C16H19ClFN3O2 (C16 H19 ClFN3 O2)

Compound Name

[(3S,4S)-1-(4-chloro-3-fluorobenzyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether

IUPAC name

5-[(3S4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-methyl-124-oxadiazole

SMILES

Cc1noc([C@@H]2[C@@H](COC)CN(Cc(cc3)cc(F)c3Cl)C2)n1

InChI

InChI=1S/C16H19ClFN3O2/c1-10-19-16(23-20-10)13-8-21(7-12(13)9-22-2)6-11-3-4-14(17)15(18)5-11/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m0/s1

InChI Key

BXFFYJPJYFIRLK-QWHCGFSZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.8

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.725

Distribution Coefficient, logD

1.308

Water Solubility, LogSw

-3.44

Polar Surface Area

43.918

Acid Dissociation Constant (pKa)

23.53

Base Dissociation Constant (pKb)

8.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S826-4254 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 S826-4254 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S826-4254?
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What is the minimum amount of S826-4254 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S826-4254
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S826-4254
  • 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 S826-4254 available by request