F861-0115 Screening compound: ethyl 4-[(4-{2-[(2-fluorobenzyl)amino]-2-oxoethyl}piperidino)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

F861-0115 Screening compound: ethyl 4-[(4-{2-[(2-fluorobenzyl)amino]-2-oxoethyl}piperidino)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
F861-0115 Screening compound: ethyl 4-[(4-{2-[(2-fluorobenzyl)amino]-2-oxoethyl}piperidino)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound F861-0115
ethyl 4-[(4-{2-[(2-fluorobenzyl)amino]-2-oxoethyl}piperidino)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

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

F861-0115

Molecular Formula

C24H30FN3O4 (C24 H30 FN3 O4)

Compound Name

ethyl 4-[(4-{2-[(2-fluorobenzyl)amino]-2-oxoethyl}piperidino)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

IUPAC name

ethyl 4-[4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)piperidine-1-carbonyl]-35-dimethyl-1H-pyrrole-2-carboxylate

SMILES

CCOC(c1c(C)c(C(N2CCC(CC(NCc(cccc3)c3F)=O)CC2)=O)c(C)[nH]1)=O

InChI

InChI=1S/C24H30FN3O4/c1-4-32-24(31)22-15(2)21(16(3)27-22)23(30)28-11-9-17(10-12-28)13-20(29)26-14-18-7-5-6-8-19(18)25/h5-8,17,27H,4,9-14H2,1-3H3,(H,26,29)

InChI Key

SPTVWWYLKOYIEJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14968404

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.365

Distribution Coefficient, logD

3.365

Water Solubility, LogSw

-3.41

Polar Surface Area

72.822

Acid Dissociation Constant (pKa)

12.82

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.83

F861-0115 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 F861-0115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F861-0115?
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What is the minimum amount of F861-0115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F861-0115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F861-0115
  • 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 F861-0115 available by request