S828-3973 Screening compound: (5-{(2S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether

S828-3973 Screening compound: (5-{(2S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether
S828-3973 Screening compound: (5-{(2S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound S828-3973
(5-{(2S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether

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

S828-3973

Molecular Formula

C15H21F2N5O2 (C15 H21 F2 N5 O2)

Compound Name

(5-{(2S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether

IUPAC name

2-[(2S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-44-difluoropyrrolidin-2-yl]-5-(methoxymethyl)-134-oxadiazole

SMILES

CCn1nc(C)c(CN(CC(C2)(F)F)[C@@H]2c2nnc(COC)o2)c1

InChI

InChI=1S/C15H21F2N5O2/c1-4-22-7-11(10(2)20-22)6-21-9-15(16,17)5-12(21)14-19-18-13(24-14)8-23-3/h7,12H,4-6,8-9H2,1-3H3/t12-/m1/s1

InChI Key

KFEBWODQGYIDCY-GFCCVEGCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.743

Distribution Coefficient, logD

0.039

Water Solubility, LogSw

-0.56

Polar Surface Area

57.590

Acid Dissociation Constant (pKa)

24.34

Base Dissociation Constant (pKb)

8.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S828-3973 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S828-3973 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S828-3973?
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What is the minimum amount of S828-3973 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S828-3973
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S828-3973
  • 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 S828-3973 available by request