bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride

C77H93Br11Cl2F8N8O6S9Zn — CID 161268985

IUPACbromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)[S@](=O)N=Cc1nc(Br)ccc1Br.Cl.Cl.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.O=Cc1nc(Br)ccc1Br.S.S.S.S.S.S.[CH2-]c1cc(F)cc(F)c1.[Zn+]Br
InChIInChI=1S/C19H19Br2F2NO2.C18H19Br2F2NOS.C13H10Br2F2N2.C10H12Br2N2OS.C7H5F2.C6H3Br2NO.C4H11NOS.BrH.2ClH.6H2S.Zn/c1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;1-18(2,3)25(24)10-12(17-15(19)4-5-16(20)23-17)6-11-7-13(21)9-14(22)8-11;14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;1-10(2,3)16(15)13-6-8-7(11)4-5-9(12)14-8;1-5-2-6(8)4-7(9)3-5;7-4-1-2-6(8)9-5(4)3-10;1-4(2,3)7(5)6;;;;;;;;;;/h4-5,7-8,10,12H,6,9H2,1-3H3;4-5,7-9,12H,6,10H2,1-3H3;1-4,6,11H,5,18H2;4-6H,1-3H3;2-4H,1H2;1-3H;5H2,1-3H3;3*1H;6*1H2;/q;;;;-1;;;;;;;;;;;;+2/p-1/t12-;12-,25-;11-;16-;;;7-;;;;;;;;;;/m1100..0........../s1
InChIKeyPRXJEMWHVNSKHZ-TVRZLAGCSA-M
MW2682.47 g/mol
LogP26.65
Rot. Bonds16

About bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride

bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride (PubChem CID 161268985) has the molecular formula C77H93Br11Cl2F8N8O6S9Zn and a molecular weight of 2682.47 g/mol. Its IUPAC name is bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride.

Molecular Properties

Compound Namebromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride
PubChem CID161268985
Molecular FormulaC77H93Br11Cl2F8N8O6S9Zn
Molecular Weight2682.47 g/mol
Exact Mass2667.43
IUPAC Namebromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)[S@](=O)N=Cc1nc(Br)ccc1Br.Cl.Cl.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.O=Cc1nc(Br)ccc1Br.S.S.S.S.S.S.[CH2-]c1cc(F)cc(F)c1.[Zn+]Br
InChIInChI=1S/C19H19Br2F2NO2.C18H19Br2F2NOS.C13H10Br2F2N2.C10H12Br2N2OS.C7H5F2.C6H3Br2NO.C4H11NOS.BrH.2ClH.6H2S.Zn/c1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;1-18(2,3)25(24)10-12(17-15(19)4-5-16(20)23-17)6-11-7-13(21)9-14(22)8-11;14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;1-10(2,3)16(15)13-6-8-7(11)4-5-9(12)14-8;1-5-2-6(8)4-7(9)3-5;7-4-1-2-6(8)9-5(4)3-10;1-4(2,3)7(5)6;;;;;;;;;;/h4-5,7-8,10,12H,6,9H2,1-3H3;4-5,7-9,12H,6,10H2,1-3H3;1-4,6,11H,5,18H2;4-6H,1-3H3;2-4H,1H2;1-3H;5H2,1-3H3;3*1H;6*1H2;/q;;;;-1;;;;;;;;;;;;+2/p-1/t12-;12-,25-;11-;16-;;;7-;;;;;;;;;;/m1100..0........../s1
InChIKeyPRXJEMWHVNSKHZ-TVRZLAGCSA-M
XLogP26.65
TPSA223.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002682.47
LogP ≤ 526.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride with MolForge

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Related Compounds

3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride
CID 159098649
3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride
CID 159750758
3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;bis((S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);tert-butyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;trihydrochloride
CID 160477381
3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;bis((S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);tert-butyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;methane;trihydrochloride
CID 161836890
magnesium;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromo-2-(dibromomethyl)pyridine;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;methane;oxolane;sulfane;bromide
CID 157239943
CID 160187405
CID 160187405
magnesium;2-[(1S)-1-aminochloranuidyl-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromo-2-(dibromomethyl)pyridine;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;methane;oxolane;sulfane;bromide
CID 160256559
magnesium;2-[(1S)-1-aminochloranuidyl-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromo-2-(dibromomethyl)pyridine;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;oxolane;sulfane;bromide
CID 161197864

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride?
The IUPAC name of bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride (CID 161268985) is bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride.
What is the SMILES notation for bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride?
The canonical SMILES for bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)[S@](=O)N=Cc1nc(Br)ccc1Br.Cl.Cl.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.O=Cc1nc(Br)ccc1Br.S.S.S.S.S.S.[CH2-]c1cc(F)cc(F)c1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride?
The InChIKey is PRXJEMWHVNSKHZ-TVRZLAGCSA-M. The full InChI is InChI=1S/C19H19Br2F2NO2.C18H19Br2F2NOS.C13H10Br2F2N2.C10H12Br2N2OS.C7H5F2.C6H3Br2NO.C4H11NOS.BrH.2ClH.6H2S.Zn/c1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;1-18(2,3)25(24)10-12(17-15(19)4-5-16(20)23-17)6-11-7-13(21)9-14(22)8-11;14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;1-10(2,3)16(15)13-6-8-7(11)4-5-9(12)14-8;1-5-2-6(8)4-7(9)3-5;7-4-1-2-6(8)9-5(4)3-10;1-4(2,3)7(5)6;;;;;;;;;;/h4-5,7-8,10,12H,6,9H2,1-3H3;4-5,7-9,12H,6,10H2,1-3H3;1-4,6,11H,5,18H2;4-6H,1-3H3;2-4H,1H2;1-3H;5H2,1-3H3;3*1H;6*1H2;/q;;;;-1;;;;;;;;;;;;+2/p-1/t12-;12-,25-;11-;16-;;;7-;;;;;;;;;;/m1100..0........../s1.
What are the key properties of bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride?
bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride has a molecular weight of 2682.47 g/mol, XLogP of 26.65, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;3,6-dibromo-2-[(2S)-1-[(R)-tert-butylsulfinyl]-3-(3,5-difluorophenyl)propan-2-yl]pyridine;3,6-dibromopyridine-2-carbaldehyde;(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(3,6-dibromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;1,3-difluoro-5-methanidylbenzene;(S)-2-methylpropane-2-sulfinamide;sulfane;dihydrochloride is sourced from PubChem (CID 161268985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).