A0070427 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide

A0070427 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide
A0070427 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070427
N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide

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

A0070427

Molecular Formula

C34H31FN6O3S2 (C34 H31 FN6 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(-n2c(SCC(N(C(C3)c(cc4)ccc4F)N=C3c3cccs3)=O)nnc2CNC(c2cc(OC)ccc2)=O)c1C

InChI

InChI=1S/C34H31FN6O3S2/c1-21-7-4-10-28(22(21)2)40-31(19-36-33(43)24-8-5-9-26(17-24)44-3)37-38-34(40)46-20-32(42)41-29(23-12-14-25(35)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

DYEMREPUADCIBU-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02650108

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

6.450

Distribution Coefficient, logD

6.450

Water Solubility, LogSw

-5.73

Polar Surface Area

85.255

Acid Dissociation Constant (pKa)

12.54

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 A0070427 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070427
  • 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 A0070427 available by request