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CHEMISTRY
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5 Drugs in Development

5 Drugs in Development

Synopsis

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Chemistry

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Also known as: Rly-2608, 2733573-94-7, Rly2608, Lr5xla3bpc, Schembl23985016, Gtpl13065

Molecular Formula

C₂₉H₁₄ClF₅N₆O₂

Molecular Weight

608.9 g/mol

InChI Key

VYWRYBZVVSPTQN-SANMLTNESA-N

FDA UNII

LR5XLA3BPC

1 2D Structure

RLY-2608

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

2.1.2 InChI

InChI=1S/C29H14ClF5N6O2/c30-21-3-1-16(31)10-19(21)26-25-20(28(43)40-26)7-13(18-2-4-24-37-12-38-41(24)23(18)11-36)8-22(25)39-27(42)14-5-15(29(33,34)35)9-17(32)6-14/h1-10,12,26H,(H,39,42)(H,40,43)/t26-/m0/s1

2.1.3 InChI Key

VYWRYBZVVSPTQN-SANMLTNESA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1F)C2C3=C(C=C(C=C3NC(=O)C4=CC(=CC(=C4)F)C(F)(F)F)C5=C(N6C(=NC=N6)C=C5)C#N)C(=O)N2)Cl

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1F)[C@H]2C3=C(C=C(C=C3NC(=O)C4=CC(=CC(=C4)F)C(F)(F)F)C5=C(N6C(=NC=N6)C=C5)C#N)C(=O)N2)Cl

2.2 Other Identifiers

2.2.1 UNII

LR5XLA3BPC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Rly-2608

2. 2733573-94-7

3. Rly2608

4. Lr5xla3bpc

5. Schembl23985016

6. Gtpl13065

7. Ex-a8255

8. Hy-153306

9. Cs-0676084

10. Benzamide, N-[(3r)-3-(2-chloro-5-fluorophenyl)-6-(5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydro-1-oxo-1h-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)-

11. N-[(3r)-3-(2-chloro-5-fluorophenyl)-6-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

2.4 Create Date

2023-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₁₄ClF₅N₆O₂
Molecular Weight	608.9 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	112
Heavy Atom Count	43
Formal Charge	0
Complexity	1120
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1