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

C23H21F2N5O2S — CID 126557048

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126557048) has the molecular formula C23H21F2N5O2S and a molecular weight of 469.52 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]-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• PubChem CID: 126557048
• Molecular Formula: C23H21F2N5O2S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.14
• IUPAC Name: (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• SMILES: C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)NC)C[C@H]43)c2)cn1
• InChI: InChI=1S/C23H21F2N5O2S/c1-4-7-32-19-12-28-17(11-29-19)16(25)9-13-5-6-15(24)14(8-13)22(2)18-10-23(18,20(31)27-3)33-21(26)30-22/h1,5-6,8-9,11-12,18H,7,10H2,2-3H3,(H2,26,30)(H,27,31)/b16-9-/t18-,22+,23-/m0/s1
• InChIKey: IOBHOJOKKYDUHV-JLUYBFTRSA-N
• XLogP: 2.88
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
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]-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126557048) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)NC)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]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The InChIKey is IOBHOJOKKYDUHV-JLUYBFTRSA-N. The full InChI is InChI=1S/C23H21F2N5O2S/c1-4-7-32-19-12-28-17(11-29-19)16(25)9-13-5-6-15(24)14(8-13)22(2)18-10-23(18,20(31)27-3)33-21(26)30-22/h1,5-6,8-9,11-12,18H,7,10H2,2-3H3,(H2,26,30)(H,27,31)/b16-9-/t18-,22+,23-/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]-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 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]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126557048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).