dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate

C60H73ClCs2F4N12O10S2Si — CID 159181899

About dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate

dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate (PubChem CID 159181899) has the molecular formula C60H73ClCs2F4N12O10S2Si and a molecular weight of 1591.79 g/mol. Its IUPAC name is dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate.

Molecular Properties

• Compound Name: dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate
• PubChem CID: 159181899
• Molecular Formula: C60H73ClCs2F4N12O10S2Si
• Molecular Weight: 1591.79 g/mol
• Exact Mass: 1590.25
• IUPAC Name: dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate
• SMILES: CC#CCO.CC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1.CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Cl)cn3)cnc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C31H41ClF2N6O4SSi.C24H24F2N6O2S.C4H6O.CH2O3.2Cs.H/c1-29(2,3)44-28(42)40(18-43-10-11-46(7,8)9)27-38-30(4,23-14-31(23,45-27)26(41)39(5)6)20-12-19(15-37-25(20)34)13-21(33)22-16-36-24(32)17-35-22;1-5-6-7-34-19-13-28-17(12-29-19)16(25)9-14-8-15(20(26)30-11-14)23(2)18-10-24(18,21(33)32(3)4)35-22(27)31-23;1-2-3-4-5;2-1-4-3;;;/h12-13,15-17,23H,10-11,14,18H2,1-9H3;8-9,11-13,18H,7,10H2,1-4H3,(H2,27,31);5H,4H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/b21-13-;16-9-;;;;;/t23-,30+,31-;18-,23+,24-;;;;;/m00...../s1
• InChIKey: KCOAGQAXIPOYGS-ARPALCMMSA-M
• XLogP: 2.41
• TPSA: 286.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.79
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate?

The IUPAC name of dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate (CID 159181899) is dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate.

What is the SMILES notation for dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate?

The canonical SMILES for dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate is CC#CCO.CC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1.CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Cl)cn3)cnc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate?

The InChIKey is KCOAGQAXIPOYGS-ARPALCMMSA-M. The full InChI is InChI=1S/C31H41ClF2N6O4SSi.C24H24F2N6O2S.C4H6O.CH2O3.2Cs.H/c1-29(2,3)44-28(42)40(18-43-10-11-46(7,8)9)27-38-30(4,23-14-31(23,45-27)26(41)39(5)6)20-12-19(15-37-25(20)34)13-21(33)22-16-36-24(32)17-35-22;1-5-6-7-34-19-13-28-17(12-29-19)16(25)9-14-8-15(20(26)30-11-14)23(2)18-10-24(18,21(33)32(3)4)35-22(27)31-23;1-2-3-4-5;2-1-4-3;;;/h12-13,15-17,23H,10-11,14,18H2,1-9H3;8-9,11-13,18H,7,10H2,1-4H3,(H2,27,31);5H,4H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/b21-13-;16-9-;;;;;/t23-,30+,31-;18-,23+,24-;;;;;/m00...../s1.

What are the key properties of dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate?

dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate has a molecular weight of 1591.79 g/mol, XLogP of 2.41, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate is sourced from PubChem (CID 159181899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).