1-[(1S,5S,6S)-3-amino-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]ethanone

C23H20F2N4O2S — CID 126524744

IUPAC1-[(1S,5S,6S)-3-amino-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]ethanone
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(C)=O)C[C@H]43)c2)cn1
InChIInChI=1S/C23H20F2N4O2S/c1-4-7-31-20-12-27-18(11-28-20)17(25)9-14-5-6-16(24)15(8-14)22(3)19-10-23(19,13(2)30)32-21(26)29-22/h1,5-6,8-9,11-12,19H,7,10H2,2-3H3,(H2,26,29)/b17-9-/t19-,22+,23+/m0/s1
InChIKeyVZDYBRKATAOFCN-PIGXPCJYSA-N
MW454.50 g/mol
LogP3.72
Rot. Bonds6

About 1-[(1S,5S,6S)-3-amino-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]ethanone

1-[(1S,5S,6S)-3-amino-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]ethanone (PubChem CID 126524744) has the molecular formula C23H20F2N4O2S and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[(1S,5S,6S)-3-amino-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]ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6S)-3-amino-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]ethanone
PubChem CID126524744
Molecular FormulaC23H20F2N4O2S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Name1-[(1S,5S,6S)-3-amino-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]ethanone
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(C)=O)C[C@H]43)c2)cn1
InChIInChI=1S/C23H20F2N4O2S/c1-4-7-31-20-12-27-18(11-28-20)17(25)9-14-5-6-16(24)15(8-14)22(3)19-10-23(19,13(2)30)32-21(26)29-22/h1,5-6,8-9,11-12,19H,7,10H2,2-3H3,(H2,26,29)/b17-9-/t19-,22+,23+/m0/s1
InChIKeyVZDYBRKATAOFCN-PIGXPCJYSA-N
XLogP3.72
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1S,5S,6S)-3-amino-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]ethanone with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865901
US10246429, Example 200
CID 126524400
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125856
US10246429, Example 232
CID 126523872
US10246429, Example 231
CID 126524075
US10246429, Example 292
CID 126557050
US10246429, Example 241
CID 126557058
US10246429, Example 159
CID 126558768
US10246429, Example 304
CID 126558800
US11021493, Example 160
CID 135125680
US11021493, Example 154
CID 135126139
US10246429, Example 297
CID 135285415

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6S)-3-amino-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]ethanone?
The IUPAC name of 1-[(1S,5S,6S)-3-amino-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]ethanone (CID 126524744) is 1-[(1S,5S,6S)-3-amino-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]ethanone.
What is the SMILES notation for 1-[(1S,5S,6S)-3-amino-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]ethanone?
The canonical SMILES for 1-[(1S,5S,6S)-3-amino-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]ethanone is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(C)=O)C[C@H]43)c2)cn1.
What is the InChIKey of 1-[(1S,5S,6S)-3-amino-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]ethanone?
The InChIKey is VZDYBRKATAOFCN-PIGXPCJYSA-N. The full InChI is InChI=1S/C23H20F2N4O2S/c1-4-7-31-20-12-27-18(11-28-20)17(25)9-14-5-6-16(24)15(8-14)22(3)19-10-23(19,13(2)30)32-21(26)29-22/h1,5-6,8-9,11-12,19H,7,10H2,2-3H3,(H2,26,29)/b17-9-/t19-,22+,23+/m0/s1.
What are the key properties of 1-[(1S,5S,6S)-3-amino-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]ethanone?
1-[(1S,5S,6S)-3-amino-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]ethanone has a molecular weight of 454.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6S)-3-amino-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]ethanone is sourced from PubChem (CID 126524744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).