S970-0735 Screening compound: 3-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidine-1-carbonyl]-5-methylpyridine

S970-0735 Screening compound: 3-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidine-1-carbonyl]-5-methylpyridine
S970-0735 Screening compound: 3-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidine-1-carbonyl]-5-methylpyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0735
3-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidine-1-carbonyl]-5-methylpyridine

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

S970-0735

Molecular Formula

C20H19F2N5O (C20 H19 F2 N5 O)

Compound Name

3-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidine-1-carbonyl]-5-methylpyridine

IUPAC name

3-[(2S)-2-(4-benzyl-4H-124-triazol-3-yl)-44-difluoropyrrolidine-1-carbonyl]-5-methylpyridine

SMILES

Cc1cc(C(N(CC(C2)(F)F)[C@@H]2c2nncn2Cc2ccccc2)=O)cnc1

InChI

InChI=1S/C20H19F2N5O/c1-14-7-16(10-23-9-14)19(28)27-12-20(21,22)8-17(27)18-25-24-13-26(18)11-15-5-3-2-4-6-15/h2-7,9-10,13,17H,8,11-12H2,1H3/t17-/m1/s1

InChI Key

YGFXAAYCUBJCHA-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.140

Distribution Coefficient, logD

2.140

Water Solubility, LogSw

-2.43

Polar Surface Area

50.572

Acid Dissociation Constant (pKa)

19.60

Base Dissociation Constant (pKb)

4.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

S970-0735 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 S970-0735 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0735?
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What is the minimum amount of S970-0735 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0735
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0735
  • 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 S970-0735 available by request