C794-0101 Screening compound: methyl 1-{2-oxo-2-[2-(trifluoromethyl)anilino]ethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

C794-0101 Screening compound: methyl 1-{2-oxo-2-[2-(trifluoromethyl)anilino]ethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
C794-0101 Screening compound: methyl 1-{2-oxo-2-[2-(trifluoromethyl)anilino]ethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-0101
methyl 1-{2-oxo-2-[2-(trifluoromethyl)anilino]ethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

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

C794-0101

Molecular Formula

C21H15F3N2O4 (C21 H15 F3 N2 O4)

Compound Name

methyl 1-{2-oxo-2-[2-(trifluoromethyl)anilino]ethyl}-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

IUPAC name

methyl 3-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)-7-oxa-3-azatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)4911-pentaene-4-carboxylate

SMILES

COC(c1cc(oc2c3cccc2)c3n1CC(Nc1c(C(F)(F)F)cccc1)=O)=O

InChI

InChI=1S/C21H15F3N2O4/c1-29-20(28)15-10-17-19(12-6-2-5-9-16(12)30-17)26(15)11-18(27)25-14-8-4-3-7-13(14)21(22,23)24/h2-10H,11H2,1H3,(H,25,27)

InChI Key

UGCNOTOGMDYXLO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.564

Distribution Coefficient, logD

4.564

Water Solubility, LogSw

-4.42

Polar Surface Area

52.280

Acid Dissociation Constant (pKa)

12.11

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

C794-0101 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C794-0101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-0101?
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What is the minimum amount of C794-0101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-0101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-0101
  • 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 C794-0101 available by request