A0071042 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide

A0071042 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
A0071042 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071042
N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide

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

A0071042

Molecular Formula

C34H30FN7O4S2 (C34 H30 FN7 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc(c([N+]([O-])=O)ccc1)c1C(NCc(n1CCc2ccccc2)nnc1SCC(N(C(C1)c(cc2)ccc2F)N=C1c1cccs1)=O)=O

InChI

InChI=1S/C34H30FN7O4S2/c1-22-26(9-5-10-28(22)42(45)46)33(44)36-20-31-37-38-34(40(31)17-16-23-7-3-2-4-8-23)48-21-32(43)41-29(24-12-14-25(35)15-13-24)19-27(39-41)30-11-6-18-47-30/h2-15,18,29H,16-17,19-21H2,1H3,(H,36,44)/t29-/m1/s1

InChI Key

PZZDRZRIEWTARX-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD04449322

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

683.79

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

6.413

Distribution Coefficient, logD

6.412

Water Solubility, LogSw

-5.81

Polar Surface Area

110.328

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

References: we are preparing a list of scientific research reports with A0071042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071042?
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What is the minimum amount of A0071042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071042
  • 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 A0071042 available by request