8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one

C₂₆H₁₇F₄N₅O₃ — CID 152816604

About 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one

8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one (PubChem CID 152816604) has the molecular formula C₂₆H₁₇F₄N₅O₃ and a molecular weight of 523.45 g/mol. Its IUPAC name is 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

• Compound Name: 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
• PubChem CID: 152816604
• Molecular Formula: C₂₆H₁₇F₄N₅O₃
• Molecular Weight: 523.45 g/mol
• Exact Mass: 523.13
• IUPAC Name: 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F)Cc1cc(C(F)(F)F)ccc1-n1cccn1
• InChI: InChI=1S/C26H17F4N5O3/c27-20-13-19(38-22-6-8-31-25-24(22)32-14-23(37)34-25)4-2-15(20)11-18(36)12-16-10-17(26(28,29)30)3-5-21(16)35-9-1-7-33-35/h1-10,13-14H,11-12H2,(H,31,34,37)
• InChIKey: SSMTUSDOTLUYLR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.45
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The IUPAC name of 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one (CID 152816604) is 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one.

What is the SMILES notation for 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The canonical SMILES for 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one is O=C(Cc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F)Cc1cc(C(F)(F)F)ccc1-n1cccn1.

What is the InChIKey of 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The InChIKey is SSMTUSDOTLUYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O3/c27-20-13-19(38-22-6-8-31-25-24(22)32-14-23(37)34-25)4-2-15(20)11-18(36)12-16-10-17(26(28,29)30)3-5-21(16)35-9-1-7-33-35/h1-10,13-14H,11-12H2,(H,31,34,37).

What are the key properties of 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one has a molecular weight of 523.45 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-fluoro-4-[2-oxo-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propyl]phenoxy]-4H-pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 152816604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152816604 — identifiers, structure, computed properties (public domain)

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