S952-5594 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-2,8-diazaspiro[4.5]decane-4-carboxamide

S952-5594 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-2,8-diazaspiro[4.5]decane-4-carboxamide
S952-5594 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-2,8-diazaspiro[4.5]decane-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S952-5594
2-[4-cyano-3-(trifluoromethyl)phenyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-2,8-diazaspiro[4.5]decane-4-carboxamide

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

S952-5594

Molecular Formula

C25H31F3N6O (C25 H31 F3 N6 O)

Compound Name

2-[4-cyano-3-(trifluoromethyl)phenyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-2,8-diazaspiro[4.5]decane-4-carboxamide

IUPAC name

2-[4-cyano-3-(trifluoromethyl)phenyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-NN-dimethyl-28-diazaspiro[4.5]decane-4-carboxamide

SMILES

CCn1ncc(CN(CC2)CCC2(CN(C2)c(cc3)cc(C(F)(F)F)c3C#N)C2C(N(C)C)=O)c1

InChI

InChI=1S/C25H31F3N6O/c1-4-34-15-18(13-30-34)14-32-9-7-24(8-10-32)17-33(16-22(24)23(35)31(2)3)20-6-5-19(12-29)21(11-20)25(26,27)28/h5-6,11,13,15,22H,4,7-10,14,16-17H2,1-3H3/t22-/m0/s1

InChI Key

KZMRGXPLNHMAIF-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD32229856

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.648

Distribution Coefficient, logD

-3.578

Water Solubility, LogSw

-2.40

Polar Surface Area

54.943

Acid Dissociation Constant (pKa)

23.31

Base Dissociation Constant (pKb)

12.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.00

S952-5594 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 S952-5594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S952-5594?
Check Price and Availability of S952-5594, 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 S952-5594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S952-5594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S952-5594
  • 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 S952-5594 available by request