7591-0514 Screening compound: 2-methyl-4-[(4-methylpyridin-2-yl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

7591-0514 Screening compound: 2-methyl-4-[(4-methylpyridin-2-yl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
7591-0514 Screening compound: 2-methyl-4-[(4-methylpyridin-2-yl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0514
2-methyl-4-[(4-methylpyridin-2-yl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

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

7591-0514

Molecular Formula

C13H11F3N4O (C13 H11 F3 N4 O)

Compound Name

2-methyl-4-[(4-methylpyridin-2-yl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

IUPAC name

2-methyl-4-[(4-methylpyridin-2-yl)amino]-5-oxo-4-(trifluoromethyl)-45-dihydro-1H-pyrrole-3-carbonitrile

SMILES

CC(NC(C1(C(F)(F)F)Nc2nccc(C)c2)=O)=C1C#N

InChI

InChI=1S/C13H11F3N4O/c1-7-3-4-18-10(5-7)20-12(13(14,15)16)9(6-17)8(2)19-11(12)21/h3-5H,1-2H3,(H,18,20)(H,19,21)/t12-/m0/s1

InChI Key

WSMRMIJSZNSBQQ-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD03941208

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.25

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.128

Distribution Coefficient, logD

1.577

Water Solubility, LogSw

-2.95

Polar Surface Area

62.391

Acid Dissociation Constant (pKa)

6.99

Base Dissociation Constant (pKb)

4.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

7591-0514 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 7591-0514 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0514?
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What is the minimum amount of 7591-0514 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0514
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0514
  • 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 7591-0514 available by request