(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane

C57H69BrF4N12O5S2Si — CID 158941122

IUPAC(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane
SMILESC.C/C(F)=C/c1ccc(F)c([C@@]2(C)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S[C@@]3(C(=O)N(C)C)C[C@H]32)c1.N#Cc1cnc(Br)cn1.[C-]#[N+]c1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1
InChIInChI=1S/C29H43F2N3O4SSi.C22H20F2N6OS.C5H2BrN3.CH4/c1-19(30)15-20-11-12-22(31)21(16-20)28(5)23-17-29(23,24(35)33(6)7)39-25(32-28)34(26(36)38-27(2,3)4)18-37-13-14-40(8,9)10;1-21(17-9-22(17,19(31)30(3)4)32-20(25)29-21)13-7-12(5-6-14(13)23)8-15(24)16-10-28-18(26-2)11-27-16;6-5-3-8-4(1-7)2-9-5;/h11-12,15-16,23H,13-14,17-18H2,1-10H3;5-8,10-11,17H,9H2,1,3-4H3,(H2,25,29);2-3H;1H4/b19-15-;15-8-;;/t23-,28+,29-;17-,21+,22-;;/m00../s1
InChIKeyJKGKPKBBTOTVLF-JLLHZGCXSA-N
MW1250.37 g/mol
LogP12.37
Rot. Bonds12

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane (PubChem CID 158941122) has the molecular formula C57H69BrF4N12O5S2Si and a molecular weight of 1250.37 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane
PubChem CID158941122
Molecular FormulaC57H69BrF4N12O5S2Si
Molecular Weight1250.37 g/mol
Exact Mass1248.38
IUPAC Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane
SMILESC.C/C(F)=C/c1ccc(F)c([C@@]2(C)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S[C@@]3(C(=O)N(C)C)C[C@H]32)c1.N#Cc1cnc(Br)cn1.[C-]#[N+]c1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1
InChIInChI=1S/C29H43F2N3O4SSi.C22H20F2N6OS.C5H2BrN3.CH4/c1-19(30)15-20-11-12-22(31)21(16-20)28(5)23-17-29(23,24(35)33(6)7)39-25(32-28)34(26(36)38-27(2,3)4)18-37-13-14-40(8,9)10;1-21(17-9-22(17,19(31)30(3)4)32-20(25)29-21)13-7-12(5-6-14(13)23)8-15(24)16-10-28-18(26-2)11-27-16;6-5-3-8-4(1-7)2-9-5;/h11-12,15-16,23H,13-14,17-18H2,1-10H3;5-8,10-11,17H,9H2,1,3-4H3,(H2,25,29);2-3H;1H4/b19-15-;15-8-;;/t23-,28+,29-;17-,21+,22-;;/m00../s1
InChIKeyJKGKPKBBTOTVLF-JLLHZGCXSA-N
XLogP12.37
TPSA209.84 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.37
LogP ≤ 512.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane with MolForge

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Related Compounds

1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone;tert-butyl N-[(1S,5S,6S)-1-acetyl-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;ethanol
CID 161032477
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 162039343
methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140892563
tert-butyl N-[(1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-(methylcarbamoyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 140892483
tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 158242045
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
methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140892467
(1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 140892565
methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 160729277
tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 131746149
tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 140892537
5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
CID 126524044

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane?
The IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane (CID 158941122) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane is C.C/C(F)=C/c1ccc(F)c([C@@]2(C)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S[C@@]3(C(=O)N(C)C)C[C@H]32)c1.N#Cc1cnc(Br)cn1.[C-]#[N+]c1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane?
The InChIKey is JKGKPKBBTOTVLF-JLLHZGCXSA-N. The full InChI is InChI=1S/C29H43F2N3O4SSi.C22H20F2N6OS.C5H2BrN3.CH4/c1-19(30)15-20-11-12-22(31)21(16-20)28(5)23-17-29(23,24(35)33(6)7)39-25(32-28)34(26(36)38-27(2,3)4)18-37-13-14-40(8,9)10;1-21(17-9-22(17,19(31)30(3)4)32-20(25)29-21)13-7-12(5-6-14(13)23)8-15(24)16-10-28-18(26-2)11-27-16;6-5-3-8-4(1-7)2-9-5;/h11-12,15-16,23H,13-14,17-18H2,1-10H3;5-8,10-11,17H,9H2,1,3-4H3,(H2,25,29);2-3H;1H4/b19-15-;15-8-;;/t23-,28+,29-;17-,21+,22-;;/m00../s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane?
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane has a molecular weight of 1250.37 g/mol, XLogP of 12.37, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane is sourced from PubChem (CID 158941122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).