S970-0846 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

S970-0846 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
S970-0846 Screening compound: 1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0846
1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)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

S970-0846

Molecular Formula

C20H21F3N6O (C20 H21 F3 N6 O)

Compound Name

1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

IUPAC name

1-[(2S)-44-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-124-triazol-3-yl}pyrrolidin-1-yl]-2-(35-dimethyl-1H-pyrazol-1-yl)ethan-1-one

SMILES

Cc1cc(C)nn1CC(N(CC(C1)(F)F)[C@@H]1c1nncn1Cc(cc1)ccc1F)=O

InChI

InChI=1S/C20H21F3N6O/c1-13-7-14(2)29(26-13)10-18(30)28-11-20(22,23)8-17(28)19-25-24-12-27(19)9-15-3-5-16(21)6-4-15/h3-7,12,17H,8-11H2,1-2H3/t17-/m0/s1

InChI Key

ZCCCERVXFMITJW-KRWDZBQOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.223

Distribution Coefficient, logD

1.223

Water Solubility, LogSw

-1.94

Polar Surface Area

54.444

Acid Dissociation Constant (pKa)

19.13

Base Dissociation Constant (pKb)

0.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

S970-0846 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S970-0846 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0846?
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What is the minimum amount of S970-0846 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0846
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0846
  • 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 S970-0846 available by request