C071-0455 Screening compound: N-{1-[(4-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide

C071-0455 Screening compound: N-{1-[(4-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
C071-0455 Screening compound: N-{1-[(4-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0455
N-{1-[(4-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide

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

C071-0455

Molecular Formula

C27H25ClF3N5O4S (C27 H25 ClF3 N5 O4 S)

Compound Name

N-{1-[(4-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide

IUPAC name

N-{1-[(4-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide

SMILES

Cc1cc(NC(CCCS(c2nc(-c(cccc3)c3OC)cc(C(F)(F)F)n2)(=O)=O)=O)nn1Cc(cc1)ccc1Cl

InChI

InChI=1S/C27H25ClF3N5O4S/c1-17-14-24(35-36(17)16-18-9-11-19(28)12-10-18)34-25(37)8-5-13-41(38,39)26-32-21(15-23(33-26)27(29,30)31)20-6-3-4-7-22(20)40-2/h3-4,6-7,9-12,14-15H,5,8,13,16H2,1-2H3,(H,34,35,37)

InChI Key

MJKAQDOWFOLFMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164178

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

608.04

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.335

Distribution Coefficient, logD

4.245

Water Solubility, LogSw

-4.61

Polar Surface Area

92.128

Acid Dissociation Constant (pKa)

8.04

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C071-0455 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C071-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0455?
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What is the minimum amount of C071-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0455
  • 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 C071-0455 available by request