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

C25H23F2N5O3S — CID 126557756

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-N-(2-oxopropyl)-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]-5-methyl-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126557756) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 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-N-(2-oxopropyl)-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]-5-methyl-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• PubChem CID: 126557756
• Molecular Formula: C25H23F2N5O3S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.15
• 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-N-(2-oxopropyl)-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)NCC(C)=O)C[C@H]43)c2)cn1
• InChI: InChI=1S/C25H23F2N5O3S/c1-4-7-35-21-13-29-19(12-30-21)18(27)9-15-5-6-17(26)16(8-15)24(3)20-10-25(20,36-23(28)32-24)22(34)31-11-14(2)33/h1,5-6,8-9,12-13,20H,7,10-11H2,2-3H3,(H2,28,32)(H,31,34)/b18-9-/t20-,24+,25-/m0/s1
• InChIKey: OHZPUFPQDDWTNF-LKXBDJSQSA-N
• XLogP: 2.84
• TPSA: 119.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-N-(2-oxopropyl)-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]-5-methyl-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126557756) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-N-(2-oxopropyl)-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]-5-methyl-N-(2-oxopropyl)-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]-5-methyl-N-(2-oxopropyl)-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)NCC(C)=O)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-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The InChIKey is OHZPUFPQDDWTNF-LKXBDJSQSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-4-7-35-21-13-29-19(12-30-21)18(27)9-15-5-6-17(26)16(8-15)24(3)20-10-25(20,36-23(28)32-24)22(34)31-11-14(2)33/h1,5-6,8-9,12-13,20H,7,10-11H2,2-3H3,(H2,28,32)(H,31,34)/b18-9-/t20-,24+,25-/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-N-(2-oxopropyl)-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]-5-methyl-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126557756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).