5072-0699 Screening compound: methyl (4Z)-4-({2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-1-[(furan-2-yl)methyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

5072-0699 Screening compound: methyl (4Z)-4-({2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-1-[(furan-2-yl)methyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
5072-0699 Screening compound: methyl (4Z)-4-({2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-1-[(furan-2-yl)methyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5072-0699
methyl (4Z)-4-({2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-1-[(furan-2-yl)methyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-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

5072-0699

Molecular Formula

C26H23F3N2O4 (C26 H23 F3 N2 O4)

Compound Name

methyl (4Z)-4-({2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-1-[(furan-2-yl)methyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl (4Z)-4-({25-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-1-[(furan-2-yl)methyl]-2-methyl-5-oxo-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

Cc1cc(/C=C(/C(C(OC)=O)=C(C)N2Cc3ccco3)\C2=O)c(C)n1-c1c(C(F)(F)F)cccc1

InChI

InChI=1S/C26H23F3N2O4/c1-15-12-18(16(2)31(15)22-10-6-5-9-21(22)26(27,28)29)13-20-23(25(33)34-4)17(3)30(24(20)32)14-19-8-7-11-35-19/h5-13H,14H2,1-4H3

InChI Key

ZKNUVYNBLDDDAP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03270016

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.452

Distribution Coefficient, logD

4.452

Water Solubility, LogSw

-4.51

Polar Surface Area

47.223

Acid Dissociation Constant (pKa)

27.54

Base Dissociation Constant (pKb)

-2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

5072-0699 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5072-0699 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5072-0699?
Check Price and Availability of 5072-0699, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5072-0699 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5072-0699
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5072-0699
  • 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 5072-0699 available by request