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Also known as: 1441670-89-8, Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate, (6s)-6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid 1,1-dimethylethyl ester, (6s)-tert-butyl-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate, (s)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro(2.4)heptane-5-carboxylate, (s)-tert-butyl6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
Molecular Formula
C27H26BrF2N3O2
Molecular Weight
542.4  g/mol
InChI Key
CZEZIZZCMWUQHO-QFIPXVFZSA-N

CAS 1441670-89-8
1 2D Structure

CAS 1441670-89-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
2.1.2 InChI
InChI=1S/C27H26BrF2N3O2/c1-25(2,3)35-24(34)33-14-26(8-9-26)12-22(33)23-31-13-21(32-23)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,31,32)/t22-/m0/s1
2.1.3 InChI Key
CZEZIZZCMWUQHO-QFIPXVFZSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br
2.1.5 Isomeric SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1441670-89-8

2. Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

3. (6s)-6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic Acid 1,1-dimethylethyl Ester

4. (6s)-tert-butyl-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

5. (s)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro(2.4)heptane-5-carboxylate

6. (s)-tert-butyl6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

7. 5-azaspiro[2.4]heptane-5-carboxylic Acid, 6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-, 1,1-dimethylethyl Ester, (6s)-

8. Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

9. Ec 939-899-8

10. Schembl16541579

11. Schembl19232180

12. Amy4178

13. Dtxsid001101609

14. Cs-z0007

15. Mfcd28386931

16. Akos028109756

17. Zinc141371669

18. Ac-28973

19. Ds-19340

20. Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane

21. I11541

22. A853036

23. (6s)-t-butyl-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

24. (s)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate;ledipasvir Intermediate

25. Tert-butyl (s)-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

2.3 Create Date
2015-05-06
3 Chemical and Physical Properties
Molecular Weight 542.4 g/mol
Molecular Formula C27H26BrF2N3O2
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass541.11765 g/mol
Monoisotopic Mass541.11765 g/mol
Topological Polar Surface Area58.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity847
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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