CM4579-5172 Screening compound: [(2S)-4,4-difluoro-1-(2-methylbenzyl)tetrahydro-1H-pyrrol-2-yl]methyl (4-pyridyl) ether

CM4579-5172 Screening compound: [(2S)-4,4-difluoro-1-(2-methylbenzyl)tetrahydro-1H-pyrrol-2-yl]methyl (4-pyridyl) ether
CM4579-5172 Screening compound: [(2S)-4,4-difluoro-1-(2-methylbenzyl)tetrahydro-1H-pyrrol-2-yl]methyl (4-pyridyl) ether alternative view

Chemical Structure Depiction of ChemDiv screening compound CM4579-5172
[(2S)-4,4-difluoro-1-(2-methylbenzyl)tetrahydro-1H-pyrrol-2-yl]methyl (4-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

CM4579-5172

Molecular Formula

C18H20F2N2O (C18 H20 F2 N2 O)

Compound Name

[(2S)-4,4-difluoro-1-(2-methylbenzyl)tetrahydro-1H-pyrrol-2-yl]methyl (4-pyridyl) ether

IUPAC name

4-{[(2S)-44-difluoro-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]methoxy}pyridine

SMILES

Cc1c(CN(C2)[C@H](COc3ccncc3)CC2(F)F)cccc1

InChI

InChI=1S/C18H20F2N2O/c1-14-4-2-3-5-15(14)11-22-13-18(19,20)10-16(22)12-23-17-6-8-21-9-7-17/h2-9,16H,10-13H2,1H3/t16-/m1/s1

InChI Key

LFIQTFGZAVAMQU-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.37

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.429

Distribution Coefficient, logD

3.429

Water Solubility, LogSw

-3.18

Polar Surface Area

20.738

Acid Dissociation Constant (pKa)

25.83

Base Dissociation Constant (pKb)

4.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.89

CM4579-5172 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with CM4579-5172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM4579-5172?
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What is the minimum amount of CM4579-5172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM4579-5172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM4579-5172
  • 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 CM4579-5172 available by request