C701-0437 Screening compound: 2-(2-benzyl-1-methyl-3-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-4-yl)-N~1~-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

C701-0437 Screening compound: 2-(2-benzyl-1-methyl-3-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-4-yl)-N~1~-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
C701-0437 Screening compound: 2-(2-benzyl-1-methyl-3-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-4-yl)-N~1~-[2-chloro-5-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C701-0437
2-(2-benzyl-1-methyl-3-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-4-yl)-N~1~-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

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

C701-0437

Molecular Formula

C27H22ClF3N4O2 (C27 H22 ClF3 N4 O2)

Compound Name

2-(2-benzyl-1-methyl-3-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-4-yl)-N~1~-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-{11-benzyl-10-methyl-12-oxo-1811-triazatricyclo[7.4.0.0^{27}]trideca-2468-tetraen-13-yl}-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

SMILES

CC(c1nc(cccc2)c2n1C1CC(Nc(cc(C(F)(F)F)cc2)c2Cl)=O)N(Cc2ccccc2)C1=O

InChI

InChI=1S/C27H22ClF3N4O2/c1-16-25-33-20-9-5-6-10-22(20)35(25)23(26(37)34(16)15-17-7-3-2-4-8-17)14-24(36)32-21-13-18(27(29,30)31)11-12-19(21)28/h2-13,16,23H,14-15H2,1H3,(H,32,36)

InChI Key

XRESWOLDYJRSOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14786174

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.95

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.117

Distribution Coefficient, logD

4.913

Water Solubility, LogSw

-5.75

Polar Surface Area

48.766

Acid Dissociation Constant (pKa)

7.62

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

C701-0437 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C701-0437 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C701-0437?
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What is the minimum amount of C701-0437 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C701-0437
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C701-0437
  • 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 C701-0437 available by request