S970-0794 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3-methoxyphenyl)ethan-1-one

S970-0794 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3-methoxyphenyl)ethan-1-one
S970-0794 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3-methoxyphenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0794
1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3-methoxyphenyl)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

S970-0794

Molecular Formula

C22H21F3N4O2 (C22 H21 F3 N4 O2)

Compound Name

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

IUPAC name

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

SMILES

COc1cccc(CC(N(CC(C2)(F)F)[C@@H]2c2nncn2Cc(cc2)ccc2F)=O)c1

InChI

InChI=1S/C22H21F3N4O2/c1-31-18-4-2-3-16(9-18)10-20(30)29-13-22(24,25)11-19(29)21-27-26-14-28(21)12-15-5-7-17(23)8-6-15/h2-9,14,19H,10-13H2,1H3/t19-/m0/s1

InChI Key

IGFCZMLULQUJHA-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.43

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

3.097

Distribution Coefficient, logD

3.097

Water Solubility, LogSw

-3.15

Polar Surface Area

47.981

Acid Dissociation Constant (pKa)

18.21

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

S970-0794 in Drug Discovery

Included in Screening Libraries

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

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 S970-0794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0794?
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What is the minimum amount of S970-0794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0794
  • 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 S970-0794 available by request