8001-1458 Screening compound: 2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

8001-1458 Screening compound: 2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
8001-1458 Screening compound: 2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-1458
2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

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

8001-1458

Molecular Formula

C18H13F3N2OS (C18 H13 F3 N2 OS)

Compound Name

2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

IUPAC name

2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

SMILES

N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(C1CC1)=O

InChI

InChI=1S/C18H13F3N2OS/c19-18(20,21)14-8-15(11-4-2-1-3-5-11)23-17(13(14)9-22)25-10-16(24)12-6-7-12/h1-5,8,12H,6-7,10H2

InChI Key

AUUWHTOYBJAQBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00741441

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.178

Distribution Coefficient, logD

5.178

Water Solubility, LogSw

-5.41

Polar Surface Area

39.269

Acid Dissociation Constant (pKa)

19.26

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

8001-1458 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8001-1458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-1458?
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What is the minimum amount of 8001-1458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-1458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-1458
  • 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 8001-1458 available by request