S970-0748 Screening compound: 1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one

S970-0748 Screening compound: 1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one
S970-0748 Screening compound: 1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0748
1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-(3-methylphenoxy)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

S970-0748

Molecular Formula

C22H22F2N4O2 (C22 H22 F2 N4 O2)

Compound Name

1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one

IUPAC name

1-[(2S)-2-(4-benzyl-4H-124-triazol-3-yl)-44-difluoropyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one

SMILES

Cc1cccc(OCC(N(CC(C2)(F)F)[C@@H]2c2nncn2Cc2ccccc2)=O)c1

InChI

InChI=1S/C22H22F2N4O2/c1-16-6-5-9-18(10-16)30-13-20(29)28-14-22(23,24)11-19(28)21-26-25-15-27(21)12-17-7-3-2-4-8-17/h2-10,15,19H,11-14H2,1H3/t19-/m1/s1

InChI Key

ZSEZMCGMVRBUOZ-LJQANCHMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.44

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

3.171

Distribution Coefficient, logD

3.171

Water Solubility, LogSw

-3.10

Polar Surface Area

47.937

Acid Dissociation Constant (pKa)

19.60

Base Dissociation Constant (pKb)

0.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

S970-0748 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 S970-0748 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0748?
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What is the minimum amount of S970-0748 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0748
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0748
  • 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 S970-0748 available by request