C677-0287 Screening compound: 2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide

C677-0287 Screening compound: 2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
C677-0287 Screening compound: 2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C677-0287
2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)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

C677-0287

Molecular Formula

C24H24FN5OS (C24 H24 FN5 OS)

Compound Name

2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide

IUPAC name

2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide

SMILES

Cn1c(Cc(n2-c(cc3)ccc3F)nnc2SCC(NCCc2ccccc2)=O)ccc1

InChI

InChI=1S/C24H24FN5OS/c1-29-15-5-8-21(29)16-22-27-28-24(30(22)20-11-9-19(25)10-12-20)32-17-23(31)26-14-13-18-6-3-2-4-7-18/h2-12,15H,13-14,16-17H2,1H3,(H,26,31)

InChI Key

CPEMKPFNORBDGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471686

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.321

Distribution Coefficient, logD

3.321

Water Solubility, LogSw

-3.75

Polar Surface Area

52.899

Acid Dissociation Constant (pKa)

14.75

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

C677-0287 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C677-0287 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C677-0287 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C677-0287
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C677-0287
  • 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 C677-0287 available by request