5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate

C23H18F7N5O3S — CID 135285489

IUPAC5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.C[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C20H15F4N5OS.C3H3F3O2/c1-18(16-19(9-30,20(16,23)24)31-17(26)29-18)12-4-10(2-3-13(12)21)5-14(22)15-8-27-11(6-25)7-28-15;1-2(7)8-3(4,5)6/h2-5,7-8,16,30H,9H2,1H3,(H2,26,29);1H3/b14-5-;/t16-,18+,19+;/m0./s1
InChIKeyUXUMERMMZCYRFB-FERWLMQSSA-N
MW577.48 g/mol
LogP4.30
Rot. Bonds4

About 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate

5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate (PubChem CID 135285489) has the molecular formula C23H18F7N5O3S and a molecular weight of 577.48 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate.

Molecular Properties

Compound Name5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate
PubChem CID135285489
Molecular FormulaC23H18F7N5O3S
Molecular Weight577.48 g/mol
Exact Mass577.10
IUPAC Name5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.C[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C20H15F4N5OS.C3H3F3O2/c1-18(16-19(9-30,20(16,23)24)31-17(26)29-18)12-4-10(2-3-13(12)21)5-14(22)15-8-27-11(6-25)7-28-15;1-2(7)8-3(4,5)6/h2-5,7-8,16,30H,9H2,1H3,(H2,26,29);1H3/b14-5-;/t16-,18+,19+;/m0./s1
InChIKeyUXUMERMMZCYRFB-FERWLMQSSA-N
XLogP4.30
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate with MolForge

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Related Compounds

(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
CID 126558822
3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524759
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
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 135285433
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126556918
(1S,5S,6S,7S)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5,7-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557648
1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone
CID 135285425
6-[(Z)-2-[3-[(1S,5S,7S)-3-amino-5,7-dimethyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303413
(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
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(3R)-3-methylpyrrolidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135302145
(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one
CID 126557668
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(isoindole-2-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 126524376

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate?
The IUPAC name of 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate (CID 135285489) is 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate.
What is the SMILES notation for 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate?
The canonical SMILES for 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate is CC(=O)OC(F)(F)F.C[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F.
What is the InChIKey of 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate?
The InChIKey is UXUMERMMZCYRFB-FERWLMQSSA-N. The full InChI is InChI=1S/C20H15F4N5OS.C3H3F3O2/c1-18(16-19(9-30,20(16,23)24)31-17(26)29-18)12-4-10(2-3-13(12)21)5-14(22)15-8-27-11(6-25)7-28-15;1-2(7)8-3(4,5)6/h2-5,7-8,16,30H,9H2,1H3,(H2,26,29);1H3/b14-5-;/t16-,18+,19+;/m0./s1.
What are the key properties of 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate?
5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate has a molecular weight of 577.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate is sourced from PubChem (CID 135285489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).