[(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]-morpholin-4-ylmethanone

C26H25F2N5O3S — CID 126557050

IUPAC[(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]-morpholin-4-ylmethanone
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCOCC5)C[C@H]43)c2)cn1
InChIInChI=1S/C26H25F2N5O3S/c1-3-8-36-22-15-30-20(14-31-22)19(28)12-16-4-5-18(27)17(11-16)25(2)21-13-26(21,37-24(29)32-25)23(34)33-6-9-35-10-7-33/h1,4-5,11-12,14-15,21H,6-10,13H2,2H3,(H2,29,32)/b19-12-/t21-,25+,26-/m0/s1
InChIKeyCJZWMPMJEVFVLS-QBIJIEJISA-N
MW525.58 g/mol
LogP2.99
Rot. Bonds6

About [(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]-morpholin-4-ylmethanone

[(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]-morpholin-4-ylmethanone (PubChem CID 126557050) has the molecular formula C26H25F2N5O3S and a molecular weight of 525.58 g/mol. Its IUPAC name is [(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]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(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]-morpholin-4-ylmethanone
PubChem CID126557050
Molecular FormulaC26H25F2N5O3S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC Name[(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]-morpholin-4-ylmethanone
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCOCC5)C[C@H]43)c2)cn1
InChIInChI=1S/C26H25F2N5O3S/c1-3-8-36-22-15-30-20(14-31-22)19(28)12-16-4-5-18(27)17(11-16)25(2)21-13-26(21,37-24(29)32-25)23(34)33-6-9-35-10-7-33/h1,4-5,11-12,14-15,21H,6-10,13H2,2H3,(H2,29,32)/b19-12-/t21-,25+,26-/m0/s1
InChIKeyCJZWMPMJEVFVLS-QBIJIEJISA-N
XLogP2.99
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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]-morpholin-4-ylmethanone with MolForge

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Related Compounds

Bace1-IN-6
CID 126557115
(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
US10246429, Example 232
CID 126523872
US10246429, Example 231
CID 126524075
US10246429, Example 201
CID 126524296
US10246429, Example 241
CID 126557058
US10246429, Example 159
CID 126558768
US10246429, Example 304
CID 126558800
US10246429, Example 297
CID 135285415
US10246429, Example 295
CID 135285417
US10246429, Example 289
CID 135285422

Frequently Asked Questions

What is the IUPAC name of [(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]-morpholin-4-ylmethanone?
The IUPAC name of [(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]-morpholin-4-ylmethanone (CID 126557050) is [(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]-morpholin-4-ylmethanone.
What is the SMILES notation for [(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]-morpholin-4-ylmethanone?
The canonical SMILES for [(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]-morpholin-4-ylmethanone is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCOCC5)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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone?
The InChIKey is CJZWMPMJEVFVLS-QBIJIEJISA-N. The full InChI is InChI=1S/C26H25F2N5O3S/c1-3-8-36-22-15-30-20(14-31-22)19(28)12-16-4-5-18(27)17(11-16)25(2)21-13-26(21,37-24(29)32-25)23(34)33-6-9-35-10-7-33/h1,4-5,11-12,14-15,21H,6-10,13H2,2H3,(H2,29,32)/b19-12-/t21-,25+,26-/m0/s1.
What are the key properties of [(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]-morpholin-4-ylmethanone?
[(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]-morpholin-4-ylmethanone has a molecular weight of 525.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126557050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).