4554-6419 Screening compound: 2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

4554-6419 Screening compound: 2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
4554-6419 Screening compound: 2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-6419
2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

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

4554-6419

Molecular Formula

C25H22FN5O3S (C25 H22 FN5 O3 S)

Compound Name

2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

IUPAC name

2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}-N-(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)acetamide

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(CSC(NC(CC1c(cccc2)c2F)=O)=C1C#N)=O

InChI

InChI=1S/C25H22FN5O3S/c1-15-23(25(34)31(30(15)2)16-8-4-3-5-9-16)28-22(33)14-35-24-19(13-27)18(12-21(32)29-24)17-10-6-7-11-20(17)26/h3-11,18H,12,14H2,1-2H3,(H,28,33)(H,29,32)/t18-/m1/s1

InChI Key

MIBRHCDNEYTWIC-GOSISDBHSA-N

MDL Number (MFCD)

MFCD03663988

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.661

Distribution Coefficient, logD

1.622

Water Solubility, LogSw

-2.17

Polar Surface Area

84.446

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

0.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

4554-6419 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Antibacterial Compounds Library (13827 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4554-6419 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-6419?
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What is the minimum amount of 4554-6419 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-6419
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-6419
  • 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 4554-6419 available by request