D644-0029 Screening compound: 1-[3-HYDROXY-3-(TRIFLUOROMETHYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL]-3-(2-METHYL-1H-1,3-BENZODIAZOL-1-YL)PROPAN-1-ONE

D644-0029 Screening compound: 1-[3-HYDROXY-3-(TRIFLUOROMETHYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL]-3-(2-METHYL-1H-1,3-BENZODIAZOL-1-YL)PROPAN-1-ONE
D644-0029 Screening compound: 1-[3-HYDROXY-3-(TRIFLUOROMETHYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL]-3-(2-METHYL-1H-1,3-BENZODIAZOL-1-YL)PROPAN-1-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound D644-0029
1-[3-HYDROXY-3-(TRIFLUOROMETHYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL]-3-(2-METHYL-1H-1,3-BENZODIAZOL-1-YL)PROPAN-1-ONE

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

D644-0029

Molecular Formula

C19H21F3N4O2 (C19 H21 F3 N4 O2)

Compound Name

1-[3-HYDROXY-3-(TRIFLUOROMETHYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL]-3-(2-METHYL-1H-1,3-BENZODIAZOL-1-YL)PROPAN-1-ONE

IUPAC name

1-[3-hydroxy-3-(trifluoromethyl)-33a4567-hexahydro-2H-indazol-2-yl]-3-(2-methyl-1H-13-benzodiazol-1-yl)propan-1-one

SMILES

Cc1nc(cccc2)c2n1CCC(N1N=C(CCCC2)C2C1(C(F)(F)F)O)=O

InChI

InChI=1S/C19H21F3N4O2/c1-12-23-15-8-4-5-9-16(15)25(12)11-10-17(27)26-18(28,19(20,21)22)13-6-2-3-7-14(13)24-26/h4-5,8-9,13,28H,2-3,6-7,10-11H2,1H3

InChI Key

VREXJZDBRSIVLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14834212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.092

Distribution Coefficient, logD

3.088

Water Solubility, LogSw

-3.06

Polar Surface Area

53.349

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

5.42

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.60

D644-0029 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 D644-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D644-0029?
Check Price and Availability of D644-0029, 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 D644-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D644-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D644-0029
  • 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 D644-0029 available by request