6049-2101 Screening compound: 5-(4-bromophenyl)-3-chloro-2-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine

6049-2101 Screening compound: 5-(4-bromophenyl)-3-chloro-2-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
6049-2101 Screening compound: 5-(4-bromophenyl)-3-chloro-2-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-2101
5-(4-bromophenyl)-3-chloro-2-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine

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

6049-2101

Molecular Formula

C21H22BrClF3N5O (C21 H22 BrClF3 N5 O)

Compound Name

5-(4-bromophenyl)-3-chloro-2-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine

IUPAC name

5-(4-bromophenyl)-3-chloro-2-{octahydropyrrolo[12-a]pyrazine-2-carbonyl}-7-(trifluoromethyl)-4H5H6H7H-pyrazolo[15-a]pyrimidine

SMILES

O=C(c1nn(C(CC(c(cc2)ccc2Br)N2)C(F)(F)F)c2c1Cl)N1CC(CCC2)N2CC1

InChI

InChI=1S/C21H22BrClF3N5O/c22-13-5-3-12(4-6-13)15-10-16(21(24,25)26)31-19(27-15)17(23)18(28-31)20(32)30-9-8-29-7-1-2-14(29)11-30/h3-6,14-16,27H,1-2,7-11H2

InChI Key

UTDNFSHITUPIRW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02055724

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.79

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.538

Distribution Coefficient, logD

4.459

Water Solubility, LogSw

-4.82

Polar Surface Area

46.343

Acid Dissociation Constant (pKa)

15.75

Base Dissociation Constant (pKb)

6.70

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.40

6049-2101 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 6049-2101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-2101?
Check Price and Availability of 6049-2101, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6049-2101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-2101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-2101
  • 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 6049-2101 available by request