A0070242 Screening compound: 2-fluoro-N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070242 Screening compound: 2-fluoro-N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070242 Screening compound: 2-fluoro-N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070242
2-fluoro-N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-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

A0070242

Molecular Formula

C31H23F2N7O4S2 (C31 H23 F2 N7 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

[O-][N+](c(cc1)ccc1-n1c(SCC(N(C(C2)c(cc3)ccc3F)N=C2c2cccs2)=O)nnc1CNC(c(cccc1)c1F)=O)=O

InChI

InChI=1S/C31H23F2N7O4S2/c32-20-9-7-19(8-10-20)26-16-25(27-6-3-15-45-27)37-39(26)29(41)18-46-31-36-35-28(17-34-30(42)23-4-1-2-5-24(23)33)38(31)21-11-13-22(14-12-21)40(43)44/h1-15,26H,16-18H2,(H,34,42)/t26-/m1/s1

InChI Key

AAXJNDCAFVFJHR-AREMUKBSSA-N

MDL Number (MFCD)

MFCD02649969

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

659.7

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.725

Distribution Coefficient, logD

5.725

Water Solubility, LogSw

-5.80

Polar Surface Area

111.394

Acid Dissociation Constant (pKa)

10.99

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.90

References: we are preparing a list of scientific research reports with A0070242 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070242?
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What is the minimum amount of A0070242 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070242
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070242
  • 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 A0070242 available by request