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

C26H24F2N4O2S — CID 126523875

IUPAC[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone
SMILESC#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCOCC5)C[C@H]43)c2)nc1
InChIInChI=1S/C26H24F2N4O2S/c1-3-16-5-7-21(30-15-16)20(28)13-17-4-6-19(27)18(12-17)25(2)22-14-26(22,35-24(29)31-25)23(33)32-8-10-34-11-9-32/h1,4-7,12-13,15,22H,8-11,14H2,2H3,(H2,29,31)/b20-13-/t22-,25+,26-/m0/s1
InChIKeyYMLLRGGALBYXNZ-YOFOPLKZSA-N
MW494.57 g/mol
LogP3.56
Rot. Bonds4

About [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-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-ethynyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone (PubChem CID 126523875) has the molecular formula C26H24F2N4O2S and a molecular weight of 494.57 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-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-ethynyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone
PubChem CID126523875
Molecular FormulaC26H24F2N4O2S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone
SMILESC#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCOCC5)C[C@H]43)c2)nc1
InChIInChI=1S/C26H24F2N4O2S/c1-3-16-5-7-21(30-15-16)20(28)13-17-4-6-19(27)18(12-17)25(2)22-14-26(22,35-24(29)31-25)23(33)32-8-10-34-11-9-32/h1,4-7,12-13,15,22H,8-11,14H2,2H3,(H2,29,31)/b20-13-/t22-,25+,26-/m0/s1
InChIKeyYMLLRGGALBYXNZ-YOFOPLKZSA-N
XLogP3.56
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-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 107
CID 126524148
US10246429, Example 146
CID 126524292
US10246429, Example 123
CID 126524300
US10246429, Example 200
CID 126524400
US10246429, Example 222
CID 126556763
US10246429, Example 106
CID 126557036
US10246429, Example 238
CID 126558779
US10246429, Example 145
CID 126524133
US10246429, Example 201
CID 126524296
US10246429, Example 139
CID 126524317
US10246429, Example 327
CID 126524356

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-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-ethynyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone (CID 126523875) is [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-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-ethynyl-2-pyridinyl)-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-ethynyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone is C#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCOCC5)C[C@H]43)c2)nc1.
What is the InChIKey of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-morpholin-4-ylmethanone?
The InChIKey is YMLLRGGALBYXNZ-YOFOPLKZSA-N. The full InChI is InChI=1S/C26H24F2N4O2S/c1-3-16-5-7-21(30-15-16)20(28)13-17-4-6-19(27)18(12-17)25(2)22-14-26(22,35-24(29)31-25)23(33)32-8-10-34-11-9-32/h1,4-7,12-13,15,22H,8-11,14H2,2H3,(H2,29,31)/b20-13-/t22-,25+,26-/m0/s1.
What are the key properties of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-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-ethynyl-2-pyridinyl)-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 494.57 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynyl-2-pyridinyl)-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 126523875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).