CM4582-6049 Screening compound: ((2S)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidyl}-4,4-difluorotetrahydro-1H-pyrrol-2-yl)methyl (3-pyridyl) ether

CM4582-6049 Screening compound: ((2S)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidyl}-4,4-difluorotetrahydro-1H-pyrrol-2-yl)methyl (3-pyridyl) ether
CM4582-6049 Screening compound: ((2S)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidyl}-4,4-difluorotetrahydro-1H-pyrrol-2-yl)methyl (3-pyridyl) ether alternative view

Chemical Structure Depiction of ChemDiv screening compound CM4582-6049
((2S)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidyl}-4,4-difluorotetrahydro-1H-pyrrol-2-yl)methyl (3-pyridyl) ether

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

CM4582-6049

Molecular Formula

C22H31F2N5O (C22 H31 F2 N5 O)

Compound Name

((2S)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidyl}-4,4-difluorotetrahydro-1H-pyrrol-2-yl)methyl (3-pyridyl) ether

IUPAC name

3-{[(2S)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-44-difluoropyrrolidin-2-yl]methoxy}pyridine

SMILES

CCn1nc(C)c(CN(CC2)CCC2N(C2)[C@H](COc3cnccc3)CC2(F)F)c1

InChI

InChI=1S/C22H31F2N5O/c1-3-28-14-18(17(2)26-28)13-27-9-6-19(7-10-27)29-16-22(23,24)11-20(29)15-30-21-5-4-8-25-12-21/h4-5,8,12,14,19-20H,3,6-7,9-11,13,15-16H2,1-2H3/t20-/m1/s1

InChI Key

RVYUOTDCMJQMOF-HXUWFJFHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.439

Distribution Coefficient, logD

-2.653

Water Solubility, LogSw

-2.05

Polar Surface Area

38.610

Acid Dissociation Constant (pKa)

25.44

Base Dissociation Constant (pKb)

12.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.64

CM4582-6049 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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)

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 CM4582-6049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM4582-6049?
Check Price and Availability of CM4582-6049, 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 CM4582-6049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM4582-6049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM4582-6049
  • 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 CM4582-6049 available by request