[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone

C25H23F2N5O2S — CID 126524016

IUPAC[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone
SMILESC#Cc1cnc(/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/C25H23F2N5O2S/c1-3-16-13-30-20(14-29-16)19(27)11-15-4-5-18(26)17(10-15)24(2)21-12-25(21,35-23(28)31-24)22(33)32-6-8-34-9-7-32/h1,4-5,10-11,13-14,21H,6-9,12H2,2H3,(H2,28,31)/b19-11-/t21-,24+,25-/m0/s1
InChIKeyXMJNYUHJPBOYJK-MYMUPAQMSA-N
MW495.56 g/mol
LogP2.96
Rot. Bonds4

About [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone

[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone (PubChem CID 126524016) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone
PubChem CID126524016
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone
SMILESC#Cc1cnc(/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/C25H23F2N5O2S/c1-3-16-13-30-20(14-29-16)19(27)11-15-4-5-18(26)17(10-15)24(2)21-12-25(21,35-23(28)31-24)22(33)32-6-8-34-9-7-32/h1,4-5,10-11,13-14,21H,6-9,12H2,2H3,(H2,28,31)/b19-11-/t21-,24+,25-/m0/s1
InChIKeyXMJNYUHJPBOYJK-MYMUPAQMSA-N
XLogP2.96
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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
US10246429, Example 146
CID 126524292
US10246429, Example 200
CID 126524400
US10246429, Example 202
CID 126524044
US10246429, Example 145
CID 126524133
US10246429, Example 203
CID 126524190
US10246429, Example 201
CID 126524296
US10246429, Example 147
CID 126524407
US10246429, Example 204
CID 126524428
US10246429, Example 292
CID 126557050
US10246429, Example 241
CID 126557058
US10246429, Example 159
CID 126558768

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone (CID 126524016) is [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone is C#Cc1cnc(/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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone?
The InChIKey is XMJNYUHJPBOYJK-MYMUPAQMSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-3-16-13-30-20(14-29-16)19(27)11-15-4-5-18(26)17(10-15)24(2)21-12-25(21,35-23(28)31-24)22(33)32-6-8-34-9-7-32/h1,4-5,10-11,13-14,21H,6-9,12H2,2H3,(H2,28,31)/b19-11-/t21-,24+,25-/m0/s1.
What are the key properties of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone?
[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone has a molecular weight of 495.56 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126524016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).