S947-0346 Screening compound: 4-[(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-(4-pyridylmethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

S947-0346 Screening compound: 4-[(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-(4-pyridylmethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
S947-0346 Screening compound: 4-[(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-(4-pyridylmethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0346
4-[(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-(4-pyridylmethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-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

S947-0346

Molecular Formula

C26H29F3N4O (C26 H29 F3 N4 O)

Compound Name

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

IUPAC name

4-[(3aS7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(pyridin-4-yl)methyl]-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

N#Cc(cc1)c(C(F)(F)F)cc1N(C1)C[C@]2(COCC3CC3)[C@H]1CCN(Cc1ccncc1)C2

InChI

InChI=1S/C26H29F3N4O/c27-26(28,29)24-11-23(4-3-21(24)12-30)33-14-22-7-10-32(13-19-5-8-31-9-6-19)16-25(22,17-33)18-34-15-20-1-2-20/h3-6,8-9,11,20,22H,1-2,7,10,13-18H2/t22-,25-/m1/s1

InChI Key

CNNSDOVSQYYWBL-RCZVLFRGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.632

Distribution Coefficient, logD

3.485

Water Solubility, LogSw

-3.83

Polar Surface Area

42.489

Acid Dissociation Constant (pKa)

25.62

Base Dissociation Constant (pKb)

7.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.85

S947-0346 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Androgen Receptor Antagonists Library (4240 compounds)

CORONAVIRUS Library (20774 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Male
  • Skin
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
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 S947-0346 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0346?
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What is the minimum amount of S947-0346 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0346
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0346
  • 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 S947-0346 available by request