S829-1445 Screening compound: 4-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine

S829-1445 Screening compound: 4-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine
S829-1445 Screening compound: 4-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S829-1445
4-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine

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

S829-1445

Molecular Formula

C17H26F2N4O2 (C17 H26 F2 N4 O2)

Compound Name

4-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine

IUPAC name

4-[(2S)-44-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-1-(13-dimethyl-1H-pyrazole-5-carbonyl)piperidine

SMILES

Cc1nn(C)c(C(N(CC2)CCC2N(C2)[C@H](COC)CC2(F)F)=O)c1

InChI

InChI=1S/C17H26F2N4O2/c1-12-8-15(21(2)20-12)16(24)22-6-4-13(5-7-22)23-11-17(18,19)9-14(23)10-25-3/h8,13-14H,4-7,9-11H2,1-3H3/t14-/m1/s1

InChI Key

QRSGGGAASWPQQF-CQSZACIVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.173

Distribution Coefficient, logD

1.088

Water Solubility, LogSw

-1.55

Polar Surface Area

41.672

Acid Dissociation Constant (pKa)

28.03

Base Dissociation Constant (pKb)

6.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

76.47

S829-1445 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S829-1445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S829-1445?
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What is the minimum amount of S829-1445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S829-1445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S829-1445
  • 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 S829-1445 available by request