S970-0837 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(2-methylphenyl)ethan-1-one

S970-0837 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(2-methylphenyl)ethan-1-one
S970-0837 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(2-methylphenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0837
1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(2-methylphenyl)ethan-1-one

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

S970-0837

Molecular Formula

C22H21F3N4O (C22 H21 F3 N4 O)

Compound Name

1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(2-methylphenyl)ethan-1-one

IUPAC name

1-[(2S)-44-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-124-triazol-3-yl}pyrrolidin-1-yl]-2-(2-methylphenyl)ethan-1-one

SMILES

Cc1c(CC(N(CC(C2)(F)F)[C@@H]2c2nncn2Cc(cc2)ccc2F)=O)cccc1

InChI

InChI=1S/C22H21F3N4O/c1-15-4-2-3-5-17(15)10-20(30)29-13-22(24,25)11-19(29)21-27-26-14-28(21)12-16-6-8-18(23)9-7-16/h2-9,14,19H,10-13H2,1H3/t19-/m0/s1

InChI Key

WMKOVMAFQPNYPP-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.753

Distribution Coefficient, logD

3.753

Water Solubility, LogSw

-3.88

Polar Surface Area

40.437

Acid Dissociation Constant (pKa)

17.84

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

S970-0837 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S970-0837 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0837?
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What is the minimum amount of S970-0837 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0837
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0837
  • 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 S970-0837 available by request