S948-5099 Screening compound: 4-[(3aR,7aS)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

S948-5099 Screening compound: 4-[(3aR,7aS)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
S948-5099 Screening compound: 4-[(3aR,7aS)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-5099
4-[(3aR,7aS)-7a-(hydroxymethyl)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

S948-5099

Molecular Formula

C16H18F3N3O (C16 H18 F3 N3 O)

Compound Name

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

IUPAC name

4-[(3aR7aS)-7a-(hydroxymethyl)-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(CO)[C@H]1CNCC2

InChI

InChI=1S/C16H18F3N3O/c17-16(18,19)14-5-13(2-1-11(14)6-20)22-8-12-7-21-4-3-15(12,9-22)10-23/h1-2,5,12,21,23H,3-4,7-10H2/t12-,15-/m1/s1

InChI Key

ATVCQYCHOKJWER-IUODEOHRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.102

Distribution Coefficient, logD

-1.650

Water Solubility, LogSw

-1.98

Polar Surface Area

49.907

Acid Dissociation Constant (pKa)

16.57

Base Dissociation Constant (pKb)

10.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.25

S948-5099 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
  • Nervous system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S948-5099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-5099?
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What is the minimum amount of S948-5099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-5099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-5099
  • 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 S948-5099 available by request