S985-0028 Screening compound: 2-(4-fluorophenoxy)-1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one

S985-0028 Screening compound: 2-(4-fluorophenoxy)-1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one
S985-0028 Screening compound: 2-(4-fluorophenoxy)-1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S985-0028
2-(4-fluorophenoxy)-1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]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

S985-0028

Molecular Formula

C20H26FN3O3 (C20 H26 FN3 O3)

Compound Name

2-(4-fluorophenoxy)-1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one

IUPAC name

1-[(3aS6aS)-5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[34-c]pyrrol-2-yl]-2-(4-fluorophenoxy)ethan-1-one

SMILES

CN(C[C@H]1CN(C2)C(COc(cc3)ccc3F)=O)C[C@]12C(N1CCCC1)=O

InChI

InChI=1S/C20H26FN3O3/c1-22-10-15-11-24(18(25)12-27-17-6-4-16(21)5-7-17)14-20(15,13-22)19(26)23-8-2-3-9-23/h4-7,15H,2-3,8-14H2,1H3/t15-,20+/m1/s1

InChI Key

PLCZVHGEZIVKMP-QRWLVFNGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.098

Distribution Coefficient, logD

-4.576

Water Solubility, LogSw

-1.89

Polar Surface Area

44.736

Acid Dissociation Constant (pKa)

24.58

Base Dissociation Constant (pKb)

13.07

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S985-0028 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S985-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S985-0028?
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What is the minimum amount of S985-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S985-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S985-0028
  • 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 S985-0028 available by request