8013-2992 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)azanium

8013-2992 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)azanium
8013-2992 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)azanium alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2992
(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)azanium

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

8013-2992

Molecular Formula

C22H26F3N4O2S (C22 H26 F3 N4 O2 S)

Compound Name

(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)azanium

IUPAC name

(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)azanium

SMILES

Cc(nc1SCC[N+](C)(C)CC(Nc2cc(C(F)(F)F)ccc2)=O)cc(COC)c1C#N

InChI

InChI=1S/C22H25F3N4O2S/c1-15-10-16(14-31-4)19(12-26)21(27-15)32-9-8-29(2,3)13-20(30)28-18-7-5-6-17(11-18)22(23,24)25/h5-7,10-11H,8-9,13-14H2,1-4H3/p+1

InChI Key

XTKHSWCLJFBTJV-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD03764307

Chemical and Physical Properties

Saltdata

Cl-

Molecular Weight

467.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.690

Distribution Coefficient, logD

3.682

Water Solubility, LogSw

-4.09

Polar Surface Area

57.485

Acid Dissociation Constant (pKa)

9.13

Base Dissociation Constant (pKb)

0.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

8013-2992 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-2992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2992?
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What is the minimum amount of 8013-2992 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2992
  • 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 8013-2992 available by request