S970-0791 Screening compound: 3-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carbonyl)-2,6-dimethoxypyridine

S970-0791 Screening compound: 3-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carbonyl)-2,6-dimethoxypyridine
S970-0791 Screening compound: 3-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carbonyl)-2,6-dimethoxypyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0791
3-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carbonyl)-2,6-dimethoxypyridine

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

S970-0791

Molecular Formula

C21H20F3N5O3 (C21 H20 F3 N5 O3)

Compound Name

3-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carbonyl)-2,6-dimethoxypyridine

IUPAC name

3-[(2S)-44-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-124-triazol-3-yl}pyrrolidine-1-carbonyl]-26-dimethoxypyridine

SMILES

COc(cc1)nc(OC)c1C(N(CC(C1)(F)F)[C@@H]1c1nncn1Cc(cc1)ccc1F)=O

InChI

InChI=1S/C21H20F3N5O3/c1-31-17-8-7-15(19(26-17)32-2)20(30)29-11-21(23,24)9-16(29)18-27-25-12-28(18)10-13-3-5-14(22)6-4-13/h3-8,12,16H,9-11H2,1-2H3/t16-/m0/s1

InChI Key

CGQYHUNSHHLLCW-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.112

Distribution Coefficient, logD

3.112

Water Solubility, LogSw

-3.22

Polar Surface Area

65.326

Acid Dissociation Constant (pKa)

19.13

Base Dissociation Constant (pKb)

-1.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S970-0791 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 S970-0791 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0791?
Check Price and Availability of S970-0791, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S970-0791 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0791
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0791
  • 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 S970-0791 available by request