S954-5456 Screening compound: 4-{(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(ethylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}-N-ethyltetrahydro-1(2H)-pyridinecarboxamide

S954-5456 Screening compound: 4-{(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(ethylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}-N-ethyltetrahydro-1(2H)-pyridinecarboxamide
S954-5456 Screening compound: 4-{(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(ethylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}-N-ethyltetrahydro-1(2H)-pyridinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S954-5456
4-{(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(ethylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}-N-ethyltetrahydro-1(2H)-pyridinecarboxamide

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

S954-5456

Molecular Formula

C23H30F3N5O2 (C23 H30 F3 N5 O2)

Compound Name

4-{(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[(ethylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}-N-ethyltetrahydro-1(2H)-pyridinecarboxamide

IUPAC name

4-[(3S4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(ethylcarbamoyl)pyrrolidin-3-yl]-N-ethylpiperidine-1-carboxamide

SMILES

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

InChI

InChI=1S/C23H30F3N5O2/c1-3-28-21(32)19-14-31(17-6-5-16(12-27)20(11-17)23(24,25)26)13-18(19)15-7-9-30(10-8-15)22(33)29-4-2/h5-6,11,15,18-19H,3-4,7-10,13-14H2,1-2H3,(H,28,32)(H,29,33)/t18-,19+/m0/s1

InChI Key

VVZCCJHIEFTGNN-RBUKOAKNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.444

Distribution Coefficient, logD

2.444

Water Solubility, LogSw

-2.98

Polar Surface Area

71.708

Acid Dissociation Constant (pKa)

14.14

Base Dissociation Constant (pKb)

1.95

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.87

S954-5456 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)

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 S954-5456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S954-5456?
Check Price and Availability of S954-5456, 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 S954-5456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S954-5456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S954-5456
  • 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 S954-5456 available by request