S827-5165 Screening compound: 1-{(2S)-4,4-difluoro-2-[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]tetrahydro-1H-pyrrol-1-yl}-2-ethoxy-1-ethanone

S827-5165 Screening compound: 1-{(2S)-4,4-difluoro-2-[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]tetrahydro-1H-pyrrol-1-yl}-2-ethoxy-1-ethanone
S827-5165 Screening compound: 1-{(2S)-4,4-difluoro-2-[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]tetrahydro-1H-pyrrol-1-yl}-2-ethoxy-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S827-5165
1-{(2S)-4,4-difluoro-2-[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]tetrahydro-1H-pyrrol-1-yl}-2-ethoxy-1-ethanone

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

S827-5165

Molecular Formula

C14H15F2N5O3 (C14 H15 F2 N5 O3)

Compound Name

1-{(2S)-4,4-difluoro-2-[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]tetrahydro-1H-pyrrol-1-yl}-2-ethoxy-1-ethanone

IUPAC name

1-[(2S)-44-difluoro-2-[3-(pyrimidin-2-yl)-124-oxadiazol-5-yl]pyrrolidin-1-yl]-2-ethoxyethan-1-one

SMILES

CCOCC(N(CC(C1)(F)F)[C@@H]1c1nc(-c2ncccn2)no1)=O

InChI

InChI=1S/C14H15F2N5O3/c1-2-23-7-10(22)21-8-14(15,16)6-9(21)13-19-12(20-24-13)11-17-4-3-5-18-11/h3-5,9H,2,6-8H2,1H3/t9-/m1/s1

InChI Key

BXKJAPSERGDONI-SECBINFHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.3

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.516

Distribution Coefficient, logD

0.516

Water Solubility, LogSw

-0.83

Polar Surface Area

75.524

Acid Dissociation Constant (pKa)

22.11

Base Dissociation Constant (pKb)

0.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S827-5165 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 S827-5165 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S827-5165?
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What is the minimum amount of S827-5165 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S827-5165
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S827-5165
  • 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 S827-5165 available by request