D398-0548 Screening compound: 3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-(trifluoromethyl)-1H-pyrazole

D398-0548 Screening compound: 3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-(trifluoromethyl)-1H-pyrazole
D398-0548 Screening compound: 3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-(trifluoromethyl)-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0548
3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-(trifluoromethyl)-1H-pyrazole

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

D398-0548

Molecular Formula

C17H18F3N3O2 (C17 H18 F3 N3 O2)

Compound Name

3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-(trifluoromethyl)-1H-pyrazole

IUPAC name

3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-(trifluoromethyl)-1H-pyrazole

SMILES

Cn(c(C(F)(F)F)c1)nc1C(N(CCC1)C1c(cc1)ccc1OC)=O

InChI

InChI=1S/C17H18F3N3O2/c1-22-15(17(18,19)20)10-13(21-22)16(24)23-9-3-4-14(23)11-5-7-12(25-2)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3/t14-/m0/s1

InChI Key

LCEKFGNAIKMTSL-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD27583423

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.646

Distribution Coefficient, logD

2.646

Water Solubility, LogSw

-2.89

Polar Surface Area

37.735

Acid Dissociation Constant (pKa)

24.12

Base Dissociation Constant (pKb)

-2.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.20

D398-0548 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D398-0548 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0548?
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What is the minimum amount of D398-0548 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0548
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0548
  • 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 D398-0548 available by request