A0070171 Screening compound: N-{[4-(4-ethoxyphenyl)-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}benzamide

A0070171 Screening compound: N-{[4-(4-ethoxyphenyl)-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}benzamide
A0070171 Screening compound: N-{[4-(4-ethoxyphenyl)-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}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070171
N-{[4-(4-ethoxyphenyl)-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}benzamide

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

A0070171

Molecular Formula

C33H29FN6O3S2 (C33 H29 FN6 O3 S2)

Compound Name

N-{[4-(4-ethoxyphenyl)-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}benzamide

IUPAC name

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

SMILES

CCOc(cc1)ccc1-n1c(SCC(N(C(C2)c(cc3)ccc3F)N=C2c2cccs2)=O)nnc1CNC(c1ccccc1)=O

InChI

InChI=1S/C33H29FN6O3S2/c1-2-43-26-16-14-25(15-17-26)39-30(20-35-32(42)23-7-4-3-5-8-23)36-37-33(39)45-21-31(41)40-28(22-10-12-24(34)13-11-22)19-27(38-40)29-9-6-18-44-29/h3-18,28H,2,19-21H2,1H3,(H,35,42)/t28-/m1/s1

InChI Key

HOYKWUQQLRYWHG-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD02649901

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

640.76

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.782

Distribution Coefficient, logD

5.782

Water Solubility, LogSw

-5.55

Polar Surface Area

85.136

Acid Dissociation Constant (pKa)

11.93

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with A0070171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070171?
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What is the minimum amount of A0070171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070171
  • 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 A0070171 available by request