D398-0905 Screening compound: 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one

D398-0905 Screening compound: 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one
D398-0905 Screening compound: 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0905
1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]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

D398-0905

Molecular Formula

C20H21F4N3O (C20 H21 F4 N3 O)

Compound Name

1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one

IUPAC name

1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4567-tetrahydro-1H-indazol-1-yl]ethan-1-one

SMILES

O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N(CCC1)C1c(cccc1)c1F

InChI

InChI=1S/C20H21F4N3O/c21-15-8-3-1-6-13(15)16-10-5-11-26(16)18(28)12-27-17-9-4-2-7-14(17)19(25-27)20(22,23)24/h1,3,6,8,16H,2,4-5,7,9-12H2/t16-/m0/s1

InChI Key

ZFAFNEYBBRXHLL-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27583468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.4

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.587

Distribution Coefficient, logD

3.587

Water Solubility, LogSw

-3.64

Polar Surface Area

30.800

Acid Dissociation Constant (pKa)

21.85

Base Dissociation Constant (pKb)

-4.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

D398-0905 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 D398-0905 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0905?
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What is the minimum amount of D398-0905 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0905
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0905
  • 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 D398-0905 available by request