1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone

C21H24F4N6O4 — CID 163278290

About 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone

1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone (PubChem CID 163278290) has the molecular formula C21H24F4N6O4 and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone
• PubChem CID: 163278290
• Molecular Formula: C21H24F4N6O4
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.18
• IUPAC Name: 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone
• SMILES: COc1cnc(C(C)=O)c(F)c1-c1cn2ncnc2c(OCCOCC[C@@H](N)CCC(F)(F)F)n1
• InChI: InChI=1S/C21H24F4N6O4/c1-12(32)18-17(22)16(15(33-2)9-27-18)14-10-31-19(28-11-29-31)20(30-14)35-8-7-34-6-4-13(26)3-5-21(23,24)25/h9-11,13H,3-8,26H2,1-2H3/t13-/m0/s1
• InChIKey: PJQLWYKEJQMJLG-ZDUSSCGKSA-N
• XLogP: 2.99
• TPSA: 126.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone?

The IUPAC name of 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone (CID 163278290) is 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone?

The canonical SMILES for 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone is COc1cnc(C(C)=O)c(F)c1-c1cn2ncnc2c(OCCOCC[C@@H](N)CCC(F)(F)F)n1.

What is the InChIKey of 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone?

The InChIKey is PJQLWYKEJQMJLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F4N6O4/c1-12(32)18-17(22)16(15(33-2)9-27-18)14-10-31-19(28-11-29-31)20(30-14)35-8-7-34-6-4-13(26)3-5-21(23,24)25/h9-11,13H,3-8,26H2,1-2H3/t13-/m0/s1.

What are the key properties of 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone?

1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone has a molecular weight of 500.45 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone is sourced from PubChem (CID 163278290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).