C433-0057 Screening compound: 2-[5-(4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C433-0057 Screening compound: 2-[5-(4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
C433-0057 Screening compound: 2-[5-(4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C433-0057
2-[5-(4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]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

C433-0057

Molecular Formula

C20H16F3N5O4 (C20 H16 F3 N5 O4)

Compound Name

2-[5-(4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-[5-(4-methoxyphenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

SMILES

COc(cc1)ccc1N(C(C1N(CC(Nc2cccc(C(F)(F)F)c2)=O)N=NC11)=O)C1=O

InChI

InChI=1S/C20H16F3N5O4/c1-32-14-7-5-13(6-8-14)28-18(30)16-17(19(28)31)27(26-25-16)10-15(29)24-12-4-2-3-11(9-12)20(21,22)23/h2-9,16-17H,10H2,1H3,(H,24,29)

InChI Key

ALMQMZBYXATNAO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07655206

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.271

Distribution Coefficient, logD

2.271

Water Solubility, LogSw

-3.17

Polar Surface Area

88.066

Acid Dissociation Constant (pKa)

10.37

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

C433-0057 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C433-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0057?
Check Price and Availability of C433-0057, 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 C433-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0057
  • 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 C433-0057 available by request