S596-2113 Screening compound: N~1~-(2-FLUOROPHENYL)-4-((2S,4R)-4-HYDROXY-2-{[(3-PYRIDYLMETHYL)AMINO]CARBONYL}TETRAHYDRO-1H-PYRROL-1-YL)TETRAHYDRO-1(2H)-PYRIDINECARBOXAMIDE

S596-2113 Screening compound: N~1~-(2-FLUOROPHENYL)-4-((2S,4R)-4-HYDROXY-2-{[(3-PYRIDYLMETHYL)AMINO]CARBONYL}TETRAHYDRO-1H-PYRROL-1-YL)TETRAHYDRO-1(2H)-PYRIDINECARBOXAMIDE
S596-2113 Screening compound: N~1~-(2-FLUOROPHENYL)-4-((2S,4R)-4-HYDROXY-2-{[(3-PYRIDYLMETHYL)AMINO]CARBONYL}TETRAHYDRO-1H-PYRROL-1-YL)TETRAHYDRO-1(2H)-PYRIDINECARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S596-2113
N~1~-(2-FLUOROPHENYL)-4-((2S,4R)-4-HYDROXY-2-{[(3-PYRIDYLMETHYL)AMINO]CARBONYL}TETRAHYDRO-1H-PYRROL-1-YL)TETRAHYDRO-1(2H)-PYRIDINECARBOXAMIDE

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

S596-2113

Molecular Formula

C23H28FN5O3 (C23 H28 FN5 O3)

Compound Name

N~1~-(2-FLUOROPHENYL)-4-((2S,4R)-4-HYDROXY-2-{[(3-PYRIDYLMETHYL)AMINO]CARBONYL}TETRAHYDRO-1H-PYRROL-1-YL)TETRAHYDRO-1(2H)-PYRIDINECARBOXAMIDE

IUPAC name

n/a

SMILES

O[C@H](C[C@H]1C(NCc2cnccc2)=O)CN1C(CC1)CCN1C(Nc(cccc1)c1F)=O

InChI

InChI=1S/C23H28FN5O3/c24-19-5-1-2-6-20(19)27-23(32)28-10-7-17(8-11-28)29-15-18(30)12-21(29)22(31)26-14-16-4-3-9-25-13-16/h1-6,9,13,17-18,21,30H,7-8,10-12,14-15H2,(H,26,31)(H,27,32)/t18-,21-/m0/s1

InChI Key

RPKXRIDSPAHIGD-RXVVDRJESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.284

Distribution Coefficient, logD

1.224

Water Solubility, LogSw

-1.24

Polar Surface Area

77.750

Acid Dissociation Constant (pKa)

12.14

Base Dissociation Constant (pKb)

6.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.50

References: we are preparing a list of scientific research reports with S596-2113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S596-2113?
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What is the minimum amount of S596-2113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S596-2113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S596-2113
  • 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 S596-2113 available by request