[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C22H18F4N4O2S — CID 126555248

IUPAC[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@]4(CO)[C@H]3C4(F)F)c2)cn1
InChIInChI=1S/C22H18F4N4O2S/c1-3-6-32-17-10-28-16(9-29-17)15(24)8-12-4-5-14(23)13(7-12)20(2)18-21(11-31,22(18,25)26)33-19(27)30-20/h1,4-5,7-10,18,31H,6,11H2,2H3,(H2,27,30)/b15-8-/t18-,20+,21+/m0/s1
InChIKeyLNAZJEOWFRKMPV-FJLUVNQOSA-N
MW478.47 g/mol
LogP3.37
Rot. Bonds6

About [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 126555248) has the molecular formula C22H18F4N4O2S and a molecular weight of 478.47 g/mol. Its IUPAC name is [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID126555248
Molecular FormulaC22H18F4N4O2S
Molecular Weight478.47 g/mol
Exact Mass478.11
IUPAC Name[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@]4(CO)[C@H]3C4(F)F)c2)cn1
InChIInChI=1S/C22H18F4N4O2S/c1-3-6-32-17-10-28-16(9-29-17)15(24)8-12-4-5-14(23)13(7-12)20(2)18-21(11-31,22(18,25)26)33-19(27)30-20/h1,4-5,7-10,18,31H,6,11H2,2H3,(H2,27,30)/b15-8-/t18-,20+,21+/m0/s1
InChIKeyLNAZJEOWFRKMPV-FJLUVNQOSA-N
XLogP3.37
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol with MolForge

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Related Compounds

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CID 126523872
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CID 126524075
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CID 126557058
US10246429, Example 244
CID 135285434
US10246429, Example 227
CID 135285462
US10246429, Example 234
CID 126524744
US10246429, Example 237
CID 126554901
US10246429, Example 285
CID 126555022
US10246429, Example 264
CID 126555287
US10246429, Example 252
CID 126555288
US10246429, Example 263
CID 126555289
US10246429, Example 239
CID 126556757

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 126555248) is [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@]4(CO)[C@H]3C4(F)F)c2)cn1.
What is the InChIKey of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is LNAZJEOWFRKMPV-FJLUVNQOSA-N. The full InChI is InChI=1S/C22H18F4N4O2S/c1-3-6-32-17-10-28-16(9-29-17)15(24)8-12-4-5-14(23)13(7-12)20(2)18-21(11-31,22(18,25)26)33-19(27)30-20/h1,4-5,7-10,18,31H,6,11H2,2H3,(H2,27,30)/b15-8-/t18-,20+,21+/m0/s1.
What are the key properties of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 478.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 126555248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).