D398-0693 Screening compound: 1-ethyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1H-pyrazole

D398-0693 Screening compound: 1-ethyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1H-pyrazole
D398-0693 Screening compound: 1-ethyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0693
1-ethyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-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

D398-0693

Molecular Formula

C21H19F3N6OS (C21 H19 F3 N6 OS)

Compound Name

1-ethyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1H-pyrazole

IUPAC name

1-ethyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[15-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1H-pyrazole

SMILES

CCn1nccc1C(CCC1)N1C(c(cnn1c(C(F)(F)F)c2)c1nc2-c1cccs1)=O

InChI

InChI=1S/C21H19F3N6OS/c1-2-29-16(7-8-25-29)15-5-3-9-28(15)20(31)13-12-26-30-18(21(22,23)24)11-14(27-19(13)30)17-6-4-10-32-17/h4,6-8,10-12,15H,2-3,5,9H2,1H3/t15-/m0/s1

InChI Key

VDSQUTTXYQOFGV-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14826447

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.443

Distribution Coefficient, logD

3.443

Water Solubility, LogSw

-3.55

Polar Surface Area

49.712

Acid Dissociation Constant (pKa)

22.66

Base Dissociation Constant (pKb)

0.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

D398-0693 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D398-0693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0693?
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What is the minimum amount of D398-0693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0693
  • 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 D398-0693 available by request