C095-0091 Screening compound: 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-yl]acetamide

C095-0091 Screening compound: 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-yl]acetamide
C095-0091 Screening compound: 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C095-0091
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-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

C095-0091

Molecular Formula

C22H23BrF3N5O (C22 H23 BrF3 N5 O)

Compound Name

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-yl]acetamide

IUPAC name

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-yl]acetamide

SMILES

Cc(n(CC(Nc1cc2c(C)cc(N3CCCCC3)nc2cc1)=O)nc1C(F)(F)F)c1Br

InChI

InChI=1S/C22H23BrF3N5O/c1-13-10-18(30-8-4-3-5-9-30)28-17-7-6-15(11-16(13)17)27-19(32)12-31-14(2)20(23)21(29-31)22(24,25)26/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,27,32)

InChI Key

OCZMIHYGOUNUHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719045

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.36

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.533

Distribution Coefficient, logD

5.533

Water Solubility, LogSw

-5.42

Polar Surface Area

49.110

Acid Dissociation Constant (pKa)

11.15

Base Dissociation Constant (pKb)

4.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

C095-0091 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 C095-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C095-0091?
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What is the minimum amount of C095-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C095-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C095-0091
  • 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 C095-0091 available by request