S954-5245 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide

S954-5245 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide
S954-5245 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S954-5245
(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-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

S954-5245

Molecular Formula

C25H28F3N5O2 (C25 H28 F3 N5 O2)

Compound Name

(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

(3S4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide

SMILES

CNC([C@@H](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)[C@H]1C(CC1)CCN1C(c1cccn1C)=O)=O

InChI

InChI=1S/C25H28F3N5O2/c1-30-23(34)20-15-33(18-6-5-17(13-29)21(12-18)25(26,27)28)14-19(20)16-7-10-32(11-8-16)24(35)22-4-3-9-31(22)2/h3-6,9,12,16,19-20H,7-8,10-11,14-15H2,1-2H3,(H,30,34)/t19-,20+/m0/s1

InChI Key

ZASZSVMFKPTGJG-VQTJNVASSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.047

Distribution Coefficient, logD

3.047

Water Solubility, LogSw

-3.23

Polar Surface Area

64.609

Acid Dissociation Constant (pKa)

14.16

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.00

S954-5245 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 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
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S954-5245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S954-5245?
Check Price and Availability of S954-5245, 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 S954-5245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S954-5245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S954-5245
  • 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 S954-5245 available by request