A0071036 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-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0071036 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-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0071036 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-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071036
2-fluoro-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}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

A0071036

Molecular Formula

C33H28F2N6O2S2 (C33 H28 F2 N6 O2 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-(2-phenylethyl)-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-(2-phenylethyl)-4H-124-triazol-3-yl]methyl}benzamide

SMILES

O=C(CSc1nnc(CNC(c(cccc2)c2F)=O)n1CCc1ccccc1)N(C(C1)c(cc2)ccc2F)N=C1c1cccs1

InChI

InChI=1S/C33H28F2N6O2S2/c34-24-14-12-23(13-15-24)28-19-27(29-11-6-18-44-29)39-41(28)31(42)21-45-33-38-37-30(40(33)17-16-22-7-2-1-3-8-22)20-36-32(43)25-9-4-5-10-26(25)35/h1-15,18,28H,16-17,19-21H2,(H,36,43)/t28-/m1/s1

InChI Key

OHMQSLVZICKVNG-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD04449321

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

642.75

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.155

Distribution Coefficient, logD

6.155

Water Solubility, LogSw

-5.94

Polar Surface Area

77.247

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with A0071036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071036?
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What is the minimum amount of A0071036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071036
  • 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 A0071036 available by request