A0070289 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide

A0070289 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
A0070289 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070289
N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-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

A0070289

Molecular Formula

C34H31FN6O3S2 (C34 H31 FN6 O3 S2)

Compound Name

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

IUPAC name

N-{[4-(23-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-3-fluorobenzamide

SMILES

Cc1cccc(-n2c(SCC(N(C(C3)c(cc4)ccc4OC)N=C3c3cccs3)=O)nnc2CNC(c2cc(F)ccc2)=O)c1C

InChI

InChI=1S/C34H31FN6O3S2/c1-21-7-4-10-28(22(21)2)40-31(19-36-33(43)24-8-5-9-25(35)17-24)37-38-34(40)46-20-32(42)41-29(23-12-14-26(44-3)15-13-23)18-27(39-41)30-11-6-16-45-30/h4-17,29H,18-20H2,1-3H3,(H,36,43)/t29-/m1/s1

InChI Key

APGZRILKIZTEDF-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02649989

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

654.79

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.464

Distribution Coefficient, logD

6.464

Water Solubility, LogSw

-5.74

Polar Surface Area

85.255

Acid Dissociation Constant (pKa)

11.03

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

References: we are preparing a list of scientific research reports with A0070289 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070289?
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What is the minimum amount of A0070289 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070289
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070289
  • 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 A0070289 available by request