CAS No 90290190

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Also known as: 1620056-47-4, Tert-butyl n-[(1s)-1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]carbamate, Schembl15886761, Xklgeksjsjyonn-aweznqclsa-n, Cs-0146970, G82382

Molecular Formula

C₁₈H₁₈Br₂F₂N₂O₂

Molecular Weight

492.2 g/mol

InChI Key

XKLGEKSJSJYONN-AWEZNQCLSA-N

1 2D Structure

CAS No 90290190

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1S)-1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]carbamate

2.1.2 InChI

InChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)23-14(16-13(19)4-5-15(20)24-16)8-10-6-11(21)9-12(22)7-10/h4-7,9,14H,8H2,1-3H3,(H,23,25)/t14-/m0/s1

2.1.3 InChI Key

XKLGEKSJSJYONN-AWEZNQCLSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1620056-47-4

2. Tert-butyl N-[(1s)-1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]carbamate

3. Schembl15886761

4. Xklgeksjsjyonn-aweznqclsa-n

5. Cs-0146970

6. G82382

7. (s)-tert-butyl (1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate

8. (s)-tert-butyl 1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethylcarbamate

9. (s)-tert-butyl(1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate

10. Tert-butyl(s)-(1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₈Br₂F₂N₂O₂
Molecular Weight	492.2 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.2
Heavy Atom Count	26
Formal Charge	0
Complexity	469
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