S947-5102 Screening compound: 4-[(3aR,7aS)-2-(2-furylcarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

S947-5102 Screening compound: 4-[(3aR,7aS)-2-(2-furylcarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
S947-5102 Screening compound: 4-[(3aR,7aS)-2-(2-furylcarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-5102
4-[(3aR,7aS)-2-(2-furylcarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)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

S947-5102

Molecular Formula

C21H20F3N3O3 (C21 H20 F3 N3 O3)

Compound Name

4-[(3aR,7aS)-2-(2-furylcarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[(3aR7aS)-2-(furan-2-carbonyl)-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

SMILES

N#Cc(cc1)c(C(F)(F)F)cc1N1C[C@](CO)(CN(C2)C(c3ccco3)=O)[C@H]2CC1

InChI

InChI=1S/C21H20F3N3O3/c22-21(23,24)17-8-16(4-3-14(17)9-25)26-6-5-15-10-27(12-20(15,11-26)13-28)19(29)18-2-1-7-30-18/h1-4,7-8,15,28H,5-6,10-13H2/t15-,20-/m1/s1

InChI Key

LRCBUYBUBMFLQR-FOIQADDNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.388

Distribution Coefficient, logD

2.388

Water Solubility, LogSw

-2.82

Polar Surface Area

62.984

Acid Dissociation Constant (pKa)

16.68

Base Dissociation Constant (pKb)

2.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.86

S947-5102 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S947-5102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-5102?
Check Price and Availability of S947-5102, 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 S947-5102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-5102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-5102
  • 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 S947-5102 available by request