C066-5631 Screening compound: 2-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid

C066-5631 Screening compound: 2-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid
C066-5631 Screening compound: 2-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-5631
2-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid

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

C066-5631

Molecular Formula

C16H17FN2O3 (C16 H17 FN2 O3)

Compound Name

2-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid

IUPAC name

2-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-14-dimethyl-1H-pyrrole-3-carboxylic acid

SMILES

Cc1cn(C)c(CC(NCc2cccc(F)c2)=O)c1C(O)=O

InChI

InChI=1S/C16H17FN2O3/c1-10-9-19(2)13(15(10)16(21)22)7-14(20)18-8-11-4-3-5-12(17)6-11/h3-6,9H,7-8H2,1-2H3,(H,18,20)(H,21,22)

InChI Key

XMVLXABEKCEACB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26961423

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.731

Distribution Coefficient, logD

-0.069

Water Solubility, LogSw

-1.87

Polar Surface Area

55.413

Acid Dissociation Constant (pKa)

5.61

Base Dissociation Constant (pKb)

-2.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C066-5631 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C066-5631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-5631?
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What is the minimum amount of C066-5631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-5631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-5631
  • 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 C066-5631 available by request