D644-0018 Screening compound: 1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(naphthalen-1-yloxy)ethan-1-one

D644-0018 Screening compound: 1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(naphthalen-1-yloxy)ethan-1-one
D644-0018 Screening compound: 1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(naphthalen-1-yloxy)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D644-0018
1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(naphthalen-1-yloxy)ethan-1-one

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

D644-0018

Molecular Formula

C20H19F3N2O3 (C20 H19 F3 N2 O3)

Compound Name

1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(naphthalen-1-yloxy)ethan-1-one

IUPAC name

1-[3-hydroxy-3-(trifluoromethyl)-33a4567-hexahydro-2H-indazol-2-yl]-2-(naphthalen-1-yloxy)ethan-1-one

SMILES

OC1(C(F)(F)F)N(C(COc2cccc3ccccc23)=O)N=C2C1CCCC2

InChI

InChI=1S/C20H19F3N2O3/c21-20(22,23)19(27)15-9-3-4-10-16(15)24-25(19)18(26)12-28-17-11-5-7-13-6-1-2-8-14(13)17/h1-2,5-8,11,15,27H,3-4,9-10,12H2

InChI Key

JTZUDACMMOZSKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12965667

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.387

Distribution Coefficient, logD

4.386

Water Solubility, LogSw

-4.38

Polar Surface Area

49.708

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

4.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

D644-0018 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 D644-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D644-0018?
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What is the minimum amount of D644-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D644-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D644-0018
  • 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 D644-0018 available by request