7591-0781 Screening compound: N-{6,6-dimethyl-2,4-dioxo-1-[(pyridin-3-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}thiophene-2-carboxamide

7591-0781 Screening compound: N-{6,6-dimethyl-2,4-dioxo-1-[(pyridin-3-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}thiophene-2-carboxamide
7591-0781 Screening compound: N-{6,6-dimethyl-2,4-dioxo-1-[(pyridin-3-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0781
N-{6,6-dimethyl-2,4-dioxo-1-[(pyridin-3-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}thiophene-2-carboxamide

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

7591-0781

Molecular Formula

C22H20F3N3O3S (C22 H20 F3 N3 O3 S)

Compound Name

N-{6,6-dimethyl-2,4-dioxo-1-[(pyridin-3-yl)methyl]-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl}thiophene-2-carboxamide

IUPAC name

N-{66-dimethyl-24-dioxo-1-[(pyridin-3-yl)methyl]-3-(trifluoromethyl)-234567-hexahydro-1H-indol-3-yl}thiophene-2-carboxamide

SMILES

CC(C)(CC(N(Cc1cnccc1)C1=O)=C2C1(C(F)(F)F)NC(c1cccs1)=O)CC2=O

InChI

InChI=1S/C22H20F3N3O3S/c1-20(2)9-14-17(15(29)10-20)21(22(23,24)25,27-18(30)16-6-4-8-32-16)19(31)28(14)12-13-5-3-7-26-11-13/h3-8,11H,9-10,12H2,1-2H3,(H,27,30)/t21-/m0/s1

InChI Key

YHGJEVGBQSKHIL-NRFANRHFSA-N

MDL Number (MFCD)

MFCD05995761

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.992

Distribution Coefficient, logD

-0.562

Water Solubility, LogSw

-3.07

Polar Surface Area

64.859

Acid Dissociation Constant (pKa)

3.85

Base Dissociation Constant (pKb)

4.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

7591-0781 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7591-0781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0781?
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What is the minimum amount of 7591-0781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0781
  • 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 7591-0781 available by request