ATJXVXOWYAUZQY-UHFFFAOYSA-N

C₂₀H₂₄FN₃O₃ — CID 90311066

About ATJXVXOWYAUZQY-UHFFFAOYSA-N

ATJXVXOWYAUZQY-UHFFFAOYSA-N (PubChem CID 90311066) has the molecular formula C₂₀H₂₄FN₃O₃ and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate.

Molecular Properties

• Compound Name: ATJXVXOWYAUZQY-UHFFFAOYSA-N
• PubChem CID: 90311066
• Molecular Formula: C₂₀H₂₄FN₃O₃
• Molecular Weight: 373.43 g/mol
• Exact Mass: 373.18
• IUPAC Name: ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F
• InChI: InChI=1S/C20H24FN3O3/c1-2-26-18(25)7-4-10-27-20-14(13-5-3-6-13)8-9-15(19(20)21)16-11-24-17(22)12-23-16/h8-9,11-13H,2-7,10H2,1H3,(H2,22,24)
• InChIKey: ATJXVXOWYAUZQY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 87.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.43
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ATJXVXOWYAUZQY-UHFFFAOYSA-N?

The IUPAC name of ATJXVXOWYAUZQY-UHFFFAOYSA-N (CID 90311066) is ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate.

What is the SMILES notation for ATJXVXOWYAUZQY-UHFFFAOYSA-N?

The canonical SMILES for ATJXVXOWYAUZQY-UHFFFAOYSA-N is CCOC(=O)CCCOc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F.

What is the InChIKey of ATJXVXOWYAUZQY-UHFFFAOYSA-N?

The InChIKey is ATJXVXOWYAUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-2-26-18(25)7-4-10-27-20-14(13-5-3-6-13)8-9-15(19(20)21)16-11-24-17(22)12-23-16/h8-9,11-13H,2-7,10H2,1H3,(H2,22,24).

What are the key properties of ATJXVXOWYAUZQY-UHFFFAOYSA-N?

ATJXVXOWYAUZQY-UHFFFAOYSA-N has a molecular weight of 373.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ATJXVXOWYAUZQY-UHFFFAOYSA-N is sourced from PubChem (CID 90311066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90311066 — identifiers, structure, computed properties (public domain)

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