C677-0280 Screening compound: ethyl 2-(2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)acetate

C677-0280 Screening compound: ethyl 2-(2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)acetate
C677-0280 Screening compound: ethyl 2-(2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C677-0280
ethyl 2-(2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)acetate

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

C677-0280

Molecular Formula

C20H22FN5O3S (C20 H22 FN5 O3 S)

Compound Name

ethyl 2-(2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)acetate

IUPAC name

ethyl 2-(2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetamido)acetate

SMILES

CCOC(CNC(CSc1nnc(Cc2cccn2C)n1-c(cc1)ccc1F)=O)=O

InChI

InChI=1S/C20H22FN5O3S/c1-3-29-19(28)12-22-18(27)13-30-20-24-23-17(11-16-5-4-10-25(16)2)26(20)15-8-6-14(21)7-9-15/h4-10H,3,11-13H2,1-2H3,(H,22,27)

InChI Key

XDWGWDWIPBRWHI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.367

Distribution Coefficient, logD

2.367

Water Solubility, LogSw

-2.70

Polar Surface Area

73.488

Acid Dissociation Constant (pKa)

14.17

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C677-0280 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C677-0280 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C677-0280?
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What is the minimum amount of C677-0280 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C677-0280
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C677-0280
  • 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 C677-0280 available by request