C592-4002 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

C592-4002 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
C592-4002 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-4002
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

C592-4002

Molecular Formula

C20H21ClF3N5O2S (C20 H21 ClF3 N5 O2 S)

Compound Name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

Cn1c(Cc(n2CCOC)nnc2SCC(Nc(cc(C(F)(F)F)cc2)c2Cl)=O)ccc1

InChI

InChI=1S/C20H21ClF3N5O2S/c1-28-7-3-4-14(28)11-17-26-27-19(29(17)8-9-31-2)32-12-18(30)25-16-10-13(20(22,23)24)5-6-15(16)21/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,30)

InChI Key

QXLGPFQXNHHJJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04474296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.676

Distribution Coefficient, logD

3.643

Water Solubility, LogSw

-4.09

Polar Surface Area

58.887

Acid Dissociation Constant (pKa)

8.51

Base Dissociation Constant (pKb)

3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

C592-4002 in Drug Discovery

Included in Screening Libraries

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

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C592-4002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-4002?
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What is the minimum amount of C592-4002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-4002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-4002
  • 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 C592-4002 available by request