GNE-0723

Synopsis, Chemistry

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Also known as: Schembl17958129, Bcp25751, (1r,2r)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, 2-(7-[[5-chloro-3-(trifluoromethyl)-1h-pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-5h-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)cyclopropane-1-carbonitrile

Molecular Formula

C₁₆H₈ClF₆N₅OS

Molecular Weight

467.8 g/mol

InChI Key

FTIBNGABJNFFAI-UHFFFAOYSA-N

1 2D Structure

GNE-0723

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

2.1.2 InChI

InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2

2.1.3 InChI Key

FTIBNGABJNFFAI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(C1C2=C(SC3=NC(=CC(=O)N23)CN4C(=CC(=N4)C(F)(F)F)Cl)C(F)(F)F)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl17958129

2. Bcp25751

3. (1r,2r)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

4. 2-(7-[[5-chloro-3-(trifluoromethyl)-1h-pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-5h-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)cyclopropane-1-carbonitrile

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₈ClF₆N₅OS
Molecular Weight	467.8 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Exact Mass	467.0042277 g/mol
Monoisotopic Mass	467.0042277 g/mol
Topological Polar Surface Area	99.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	935
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1