[(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]-(3-fluoropyrrolidin-1-yl)methanone

C26H24F3N5O2S — CID 135285416

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]-(3-fluoropyrrolidin-1-yl)methanone

[(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]-(3-fluoropyrrolidin-1-yl)methanone (PubChem CID 135285416) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 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]-(3-fluoropyrrolidin-1-yl)methanone.

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]-(3-fluoropyrrolidin-1-yl)methanone
• PubChem CID: 135285416
• Molecular Formula: C26H24F3N5O2S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.16
• 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]-(3-fluoropyrrolidin-1-yl)methanone
• SMILES: C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCC(F)C5)C[C@H]43)c2)cn1
• InChI: InChI=1S/C26H24F3N5O2S/c1-3-8-36-22-13-31-20(12-32-22)19(29)10-15-4-5-18(28)17(9-15)25(2)21-11-26(21,37-24(30)33-25)23(35)34-7-6-16(27)14-34/h1,4-5,9-10,12-13,16,21H,6-8,11,14H2,2H3,(H2,30,33)/b19-10-/t16?,21-,25+,26-/m0/s1
• InChIKey: YLLZTZREIRJLLF-GFHDSLCZSA-N
• XLogP: 3.70
• TPSA: 93.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-(3-fluoropyrrolidin-1-yl)methanone?

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]-(3-fluoropyrrolidin-1-yl)methanone (CID 135285416) 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]-(3-fluoropyrrolidin-1-yl)methanone.

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]-(3-fluoropyrrolidin-1-yl)methanone?

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]-(3-fluoropyrrolidin-1-yl)methanone is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCC(F)C5)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]-(3-fluoropyrrolidin-1-yl)methanone?

The InChIKey is YLLZTZREIRJLLF-GFHDSLCZSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-3-8-36-22-13-31-20(12-32-22)19(29)10-15-4-5-18(28)17(9-15)25(2)21-11-26(21,37-24(30)33-25)23(35)34-7-6-16(27)14-34/h1,4-5,9-10,12-13,16,21H,6-8,11,14H2,2H3,(H2,30,33)/b19-10-/t16?,21-,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]-(3-fluoropyrrolidin-1-yl)methanone?

[(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]-(3-fluoropyrrolidin-1-yl)methanone has a molecular weight of 527.57 g/mol, XLogP of 3.70, 6 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-[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]-(3-fluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 135285416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).