(1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C95H131Br4F9N16O13S5Si3 — CID 157149934

IUPAC(1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(C(F)F)S1.CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(C=O)S1.CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(CO)S1.COc1ncc(Br)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.COc1ncc(N)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C23H33BrF3N3O3SSi.C23H35BrFN3O4SSi.C23H33BrFN3O4SSi.C13H14BrF2N3OS.C13H16F2N4OS/c1-21(2,3)33-20(31)30(13-32-8-9-35(5,6)7)19-29-22(4,15-10-14(24)12-28-17(15)25)16-11-23(16,34-19)18(26)27;2*1-21(2,3)32-20(30)28(14-31-8-9-34(5,6)7)19-27-22(4,17-11-23(17,13-29)33-19)16-10-15(24)12-26-18(16)25;1-12(7-3-6(14)5-18-9(7)20-2)8-4-13(8,10(15)16)21-11(17)19-12;1-12(7-3-6(16)5-18-9(7)20-2)8-4-13(8,10(14)15)21-11(17)19-12/h10,12,16,18H,8-9,11,13H2,1-7H3;10,12,17,29H,8-9,11,13-14H2,1-7H3;10,12-13,17H,8-9,11,14H2,1-7H3;3,5,8,10H,4H2,1-2H3,(H2,17,19);3,5,8,10H,4,16H2,1-2H3,(H2,17,19)/t16-,22+,23-;2*17-,22+,23+;2*8-,12+,13-/m00000/s1
InChIKeyALDDUYKNHHBSMC-WVMLACBXSA-N
MW2440.38 g/mol
LogP23.41
Rot. Bonds27

About (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

(1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 157149934) has the molecular formula C95H131Br4F9N16O13S5Si3 and a molecular weight of 2440.38 g/mol. Its IUPAC name is (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

Compound Name(1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID157149934
Molecular FormulaC95H131Br4F9N16O13S5Si3
Molecular Weight2440.38 g/mol
Exact Mass2434.46
IUPAC Name(1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(C(F)F)S1.CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(C=O)S1.CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(CO)S1.COc1ncc(Br)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.COc1ncc(N)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C23H33BrF3N3O3SSi.C23H35BrFN3O4SSi.C23H33BrFN3O4SSi.C13H14BrF2N3OS.C13H16F2N4OS/c1-21(2,3)33-20(31)30(13-32-8-9-35(5,6)7)19-29-22(4,15-10-14(24)12-28-17(15)25)16-11-23(16,34-19)18(26)27;2*1-21(2,3)32-20(30)28(14-31-8-9-34(5,6)7)19-27-22(4,17-11-23(17,13-29)33-19)16-10-15(24)12-26-18(16)25;1-12(7-3-6(14)5-18-9(7)20-2)8-4-13(8,10(15)16)21-11(17)19-12;1-12(7-3-6(16)5-18-9(7)20-2)8-4-13(8,10(14)15)21-11(17)19-12/h10,12,16,18H,8-9,11,13H2,1-7H3;10,12,17,29H,8-9,11,13-14H2,1-7H3;10,12-13,17H,8-9,11,14H2,1-7H3;3,5,8,10H,4H2,1-2H3,(H2,17,19);3,5,8,10H,4,16H2,1-2H3,(H2,17,19)/t16-,22+,23-;2*17-,22+,23+;2*8-,12+,13-/m00000/s1
InChIKeyALDDUYKNHHBSMC-WVMLACBXSA-N
XLogP23.41
TPSA376.38 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms145
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002440.38
LogP ≤ 523.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The IUPAC name of (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 157149934) is (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.
What is the SMILES notation for (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The canonical SMILES for (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(C(F)F)S1.CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(C=O)S1.CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@]2(CO)S1.COc1ncc(Br)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.COc1ncc(N)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.
What is the InChIKey of (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is ALDDUYKNHHBSMC-WVMLACBXSA-N. The full InChI is InChI=1S/C23H33BrF3N3O3SSi.C23H35BrFN3O4SSi.C23H33BrFN3O4SSi.C13H14BrF2N3OS.C13H16F2N4OS/c1-21(2,3)33-20(31)30(13-32-8-9-35(5,6)7)19-29-22(4,15-10-14(24)12-28-17(15)25)16-11-23(16,34-19)18(26)27;2*1-21(2,3)32-20(30)28(14-31-8-9-34(5,6)7)19-27-22(4,17-11-23(17,13-29)33-19)16-10-15(24)12-26-18(16)25;1-12(7-3-6(14)5-18-9(7)20-2)8-4-13(8,10(15)16)21-11(17)19-12;1-12(7-3-6(16)5-18-9(7)20-2)8-4-13(8,10(14)15)21-11(17)19-12/h10,12,16,18H,8-9,11,13H2,1-7H3;10,12,17,29H,8-9,11,13-14H2,1-7H3;10,12-13,17H,8-9,11,14H2,1-7H3;3,5,8,10H,4H2,1-2H3,(H2,17,19);3,5,8,10H,4,16H2,1-2H3,(H2,17,19)/t16-,22+,23-;2*17-,22+,23+;2*8-,12+,13-/m00000/s1.
What are the key properties of (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
(1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 2440.38 g/mol, XLogP of 23.41, 27 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 157149934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).