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CAS No 140845286

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CHEMISTRY

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Also known as: 2189684-54-4, G76666, Tert-butyl (s)-(1-(3-bromo-6-(3-methyl-3-(methylsulfonyl)but-1-yn-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate

Molecular Formula

C₂₄H₂₇BrF₂N₂O₄S

Molecular Weight

557.4 g/mol

InChI Key

OBUPKGOLRNAZIS-FQEVSTJZSA-N

CAS No 140845286

1 2D Structure

CAS No 140845286

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

2.1.2 InChI

InChI=1S/C24H27BrF2N2O4S/c1-23(2,3)33-22(30)29-20(13-15-11-16(26)14-17(27)12-15)21-19(25)8-7-18(28-21)9-10-24(4,5)34(6,31)32/h7-8,11-12,14,20H,13H2,1-6H3,(H,29,30)/t20-/m0/s1

2.1.3 InChI Key

OBUPKGOLRNAZIS-FQEVSTJZSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2189684-54-4

2. G76666

3. Tert-butyl (s)-(1-(3-bromo-6-(3-methyl-3-(methylsulfonyl)but-1-yn-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate

2.3 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₇BrF₂N₂O₄S
Molecular Weight	557.4 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	93.7
Heavy Atom Count	34
Formal Charge	0
Complexity	878
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

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