(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C23H20F3N5OS — CID 135285433

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 135285433) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• PubChem CID: 135285433
• Molecular Formula: C23H20F3N5OS
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.13
• IUPAC Name: (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• SMILES: CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(C#CCF)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C23H20F3N5OS/c1-22(19-10-23(19,20(32)28-2)33-21(27)31-22)15-8-13(5-6-16(15)25)9-17(26)18-12-29-14(11-30-18)4-3-7-24/h5-6,8-9,11-12,19H,7,10H2,1-2H3,(H2,27,31)(H,28,32)/b17-9-/t19-,22+,23-/m0/s1
• InChIKey: ZBASATBLVGHIOQ-OZNMDXOXSA-N
• XLogP: 3.19
• TPSA: 93.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 135285433) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

What is the SMILES notation for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The canonical SMILES for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(C#CCF)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The InChIKey is ZBASATBLVGHIOQ-OZNMDXOXSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c1-22(19-10-23(19,20(32)28-2)33-21(27)31-22)15-8-13(5-6-16(15)25)9-17(26)18-12-29-14(11-30-18)4-3-7-24/h5-6,8-9,11-12,19H,7,10H2,1-2H3,(H2,27,31)(H,28,32)/b17-9-/t19-,22+,23-/m0/s1.

What are the key properties of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 135285433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).