2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

C22H19F3N4O2 — CID 159044410

About 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 159044410) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
• PubChem CID: 159044410
• Molecular Formula: C22H19F3N4O2
• Molecular Weight: 428.41 g/mol
• Exact Mass: 428.15
• IUPAC Name: 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
• SMILES: C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(CF)N=C(N)C[C@H]4C[C@H]43)c2)cn1
• InChI: InChI=1S/C22H19F3N4O2/c1-2-3-31-20-10-27-17(9-28-20)18(30)6-12-4-15(21(25)16(24)5-12)22(11-23)14-7-13(14)8-19(26)29-22/h1,4-5,9-10,13-14H,3,6-8,11H2,(H2,26,29)/t13-,14-,22+/m1/s1
• InChIKey: JWLXGCZQWWWSCK-SOHPYSCWSA-N
• XLogP: 2.75
• TPSA: 90.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.41
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
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 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?

The IUPAC name of 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (CID 159044410) is 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.

What is the SMILES notation for 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?

The canonical SMILES for 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(CF)N=C(N)C[C@H]4C[C@H]43)c2)cn1.

What is the InChIKey of 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?

The InChIKey is JWLXGCZQWWWSCK-SOHPYSCWSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-2-3-31-20-10-27-17(9-28-20)18(30)6-12-4-15(21(25)16(24)5-12)22(11-23)14-7-13(14)8-19(26)29-22/h1,4-5,9-10,13-14H,3,6-8,11H2,(H2,26,29)/t13-,14-,22+/m1/s1.

What are the key properties of 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?

2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 428.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 159044410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).