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CAS 1441670-89-8
PharmaCompass
CAS 1441670-89-8
Also known as: 1441670-89-8, (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, (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, Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate, Schembl16541579, Schembl19232180
Molecular Formula
C27H26BrF2N3O2
Molecular Weight
542.425  g/mol
InChI Key
CZEZIZZCMWUQHO-QFIPXVFZSA-N

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. (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

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

5. Schembl16541579

6. Schembl19232180

7. Ks-00000tqv

8. Cs-z0007

9. Mfcd28386931

10. Akos028109756

11. Zinc141371669

12. Acn-043290

13. Cm14173

14. Ds-19340

15. Ol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

16. A1-03227

17. Tert-butyl (s)-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidaz

18. (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-dimethylester

19. (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

20. (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

21. (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

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

23. 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)-

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

25. 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

2.3 Create Date
2015-05-06
3 Chemical and Physical Properties
Molecular Weight 542.425 g/mol
Molecular Formula C27H26BrF2N3O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass541.118 g/mol
Monoisotopic Mass541.118 g/mol
Topological Polar Surface Area58.2 A^2
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
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