8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one

C₂₆H₁₆F₄N₄O₃ — CID 58171651

About 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one

8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one (PubChem CID 58171651) has the molecular formula C₂₆H₁₆F₄N₄O₃ and a molecular weight of 508.43 g/mol. Its IUPAC name is 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

• Compound Name: 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one
• PubChem CID: 58171651
• Molecular Formula: C₂₆H₁₆F₄N₄O₃
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.12
• IUPAC Name: 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one
• SMILES: O=C(Cc1cc(C(F)(F)F)ccc1F)Cc1ccc(Oc2ccnc3[nH]c(=O)cnc23)c2cccnc12
• InChI: InChI=1S/C26H16F4N4O3/c27-19-5-4-16(26(28,29)30)10-15(19)12-17(35)11-14-3-6-20(18-2-1-8-31-23(14)18)37-21-7-9-32-25-24(21)33-13-22(36)34-25/h1-10,13H,11-12H2,(H,32,34,36)
• InChIKey: JCNJFZJZNGCEDD-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one?

The IUPAC name of 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one (CID 58171651) is 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one.

What is the SMILES notation for 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one?

The canonical SMILES for 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one is O=C(Cc1cc(C(F)(F)F)ccc1F)Cc1ccc(Oc2ccnc3[nH]c(=O)cnc23)c2cccnc12.

What is the InChIKey of 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one?

The InChIKey is JCNJFZJZNGCEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N4O3/c27-19-5-4-16(26(28,29)30)10-15(19)12-17(35)11-14-3-6-20(18-2-1-8-31-23(14)18)37-21-7-9-32-25-24(21)33-13-22(36)34-25/h1-10,13H,11-12H2,(H,32,34,36).

What are the key properties of 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one?

8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one has a molecular weight of 508.43 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-4H-pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 58171651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58171651 — identifiers, structure, computed properties (public domain)

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