A0070261 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide

A0070261 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
A0070261 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070261
N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide

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

A0070261

Molecular Formula

C28H23BrF2N6O2S (C28 H23 BrF2 N6 O2 S)

Compound Name

N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide

IUPAC name

N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-124-triazol-3-yl]methyl}-2-fluorobenzamide

SMILES

Cn1c(SCC(N(C(C2)c(cc3)ccc3F)N=C2c(cc2)ccc2Br)=O)nnc1CNC(c(cccc1)c1F)=O

InChI

InChI=1S/C28H23BrF2N6O2S/c1-36-25(15-32-27(39)21-4-2-3-5-22(21)31)33-34-28(36)40-16-26(38)37-24(18-8-12-20(30)13-9-18)14-23(35-37)17-6-10-19(29)11-7-17/h2-13,24H,14-16H2,1H3,(H,32,39)/t24-/m1/s1

InChI Key

SBTDXXPZAUBNFT-XMMPIXPASA-N

MDL Number (MFCD)

MFCD04449218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

625.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.224

Distribution Coefficient, logD

5.224

Water Solubility, LogSw

-5.01

Polar Surface Area

77.332

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.90

References: we are preparing a list of scientific research reports with A0070261 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070261?
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What is the minimum amount of A0070261 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070261
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070261
  • 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 A0070261 available by request