(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride

C59H68Br2ClF4N5O3S2 — CID 157496334

IUPAC(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride
SMILESCC[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.CC[C@H](C(=O)O)C(C)C.Cl.FC1(F)c2cc(Br)ccc2-c2ccc(-c3cnc([C@H]4CCC5(CC5)C4)[nH]3)cc21.S.S
InChIInChI=1S/C29H30BrF2N3O.C23H19BrF2N2.C7H14O2.ClH.2H2S/c1-4-19(16(2)3)27(36)35-15-28(9-10-28)13-25(35)26-33-14-24(34-26)17-5-7-20-21-8-6-18(30)12-23(21)29(31,32)22(20)11-17;24-15-2-4-17-16-3-1-13(9-18(16)23(25,26)19(17)10-15)20-12-27-21(28-20)14-5-6-22(11-14)7-8-22;1-4-6(5(2)3)7(8)9;;;/h5-8,11-12,14,16,19,25H,4,9-10,13,15H2,1-3H3,(H,33,34);1-4,9-10,12,14H,5-8,11H2,(H,27,28);5-6H,4H2,1-3H3,(H,8,9);1H;2*1H2/t19-,25-;14-;6-;;;/m000.../s1
InChIKeyLIWMNJUKIPEGAN-UIGCTQPVSA-N
MW1230.61 g/mol
LogP17.10
Rot. Bonds10

About (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride

(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride (PubChem CID 157496334) has the molecular formula C59H68Br2ClF4N5O3S2 and a molecular weight of 1230.61 g/mol. Its IUPAC name is (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride
PubChem CID157496334
Molecular FormulaC59H68Br2ClF4N5O3S2
Molecular Weight1230.61 g/mol
Exact Mass1227.28
IUPAC Name(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride
SMILESCC[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.CC[C@H](C(=O)O)C(C)C.Cl.FC1(F)c2cc(Br)ccc2-c2ccc(-c3cnc([C@H]4CCC5(CC5)C4)[nH]3)cc21.S.S
InChIInChI=1S/C29H30BrF2N3O.C23H19BrF2N2.C7H14O2.ClH.2H2S/c1-4-19(16(2)3)27(36)35-15-28(9-10-28)13-25(35)26-33-14-24(34-26)17-5-7-20-21-8-6-18(30)12-23(21)29(31,32)22(20)11-17;24-15-2-4-17-16-3-1-13(9-18(16)23(25,26)19(17)10-15)20-12-27-21(28-20)14-5-6-22(11-14)7-8-22;1-4-6(5(2)3)7(8)9;;;/h5-8,11-12,14,16,19,25H,4,9-10,13,15H2,1-3H3,(H,33,34);1-4,9-10,12,14H,5-8,11H2,(H,27,28);5-6H,4H2,1-3H3,(H,8,9);1H;2*1H2/t19-,25-;14-;6-;;;/m000.../s1
InChIKeyLIWMNJUKIPEGAN-UIGCTQPVSA-N
XLogP17.10
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.61
LogP ≤ 517.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride with MolForge

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Related Compounds

Carbamic acid, N-[(1S)-1-[[(6S)-6-[5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl]carbonyl]-2-methylpropyl]-, methyl ester
CID 58545540
methyl N-[(2S)-1-[(6R)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610625
(1-[6-[5-(7-Bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-aza-spiro[2.4]heptane-5-carbonyl)-2-methyl-propyl)-carbamic acid methyl ester
CID 66621335
methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate
CID 66788853
[(2S)-1-[(2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 89917323
1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one
CID 91099160
1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one
CID 123217515
[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 124125015
[1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 124125016
(2S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-2-tert-butyl-5-azaspiro[2.4]heptane-5-carboxylic acid
CID 124125019
benzyl-[1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 130300791
methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
CID 130414950

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride?
The IUPAC name of (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride (CID 157496334) is (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride.
What is the SMILES notation for (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride?
The canonical SMILES for (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride is CC[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.CC[C@H](C(=O)O)C(C)C.Cl.FC1(F)c2cc(Br)ccc2-c2ccc(-c3cnc([C@H]4CCC5(CC5)C4)[nH]3)cc21.S.S.
What is the InChIKey of (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride?
The InChIKey is LIWMNJUKIPEGAN-UIGCTQPVSA-N. The full InChI is InChI=1S/C29H30BrF2N3O.C23H19BrF2N2.C7H14O2.ClH.2H2S/c1-4-19(16(2)3)27(36)35-15-28(9-10-28)13-25(35)26-33-14-24(34-26)17-5-7-20-21-8-6-18(30)12-23(21)29(31,32)22(20)11-17;24-15-2-4-17-16-3-1-13(9-18(16)23(25,26)19(17)10-15)20-12-27-21(28-20)14-5-6-22(11-14)7-8-22;1-4-6(5(2)3)7(8)9;;;/h5-8,11-12,14,16,19,25H,4,9-10,13,15H2,1-3H3,(H,33,34);1-4,9-10,12,14H,5-8,11H2,(H,27,28);5-6H,4H2,1-3H3,(H,8,9);1H;2*1H2/t19-,25-;14-;6-;;;/m000.../s1.
What are the key properties of (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride?
(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride has a molecular weight of 1230.61 g/mol, XLogP of 17.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazole;(2S)-2-ethyl-3-methylbutanoic acid;sulfane;hydrochloride is sourced from PubChem (CID 157496334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).