1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one

C₂₄H₁₉F₄N₃O₄S — CID 158717289

About 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one

1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one (PubChem CID 158717289) has the molecular formula C₂₄H₁₉F₄N₃O₄S and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one
• PubChem CID: 158717289
• Molecular Formula: C₂₄H₁₉F₄N₃O₄S
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.10
• IUPAC Name: 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one
• SMILES: COc1cc(CCC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3cccnn3)ccc21
• InChI: InChI=1S/C24H19F4N3O4S/c1-35-22-12-15(8-9-24(26,27)28)19(25)13-21(22)31-20-6-5-18(11-16(20)4-7-23(31)32)36(33,34)14-17-3-2-10-29-30-17/h2-7,10-13H,8-9,14H2,1H3
• InChIKey: QZUNEUAVLZZQFT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 91.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one?

The IUPAC name of 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one (CID 158717289) is 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one.

What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one?

The canonical SMILES for 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one is COc1cc(CCC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3cccnn3)ccc21.

What is the InChIKey of 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one?

The InChIKey is QZUNEUAVLZZQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O4S/c1-35-22-12-15(8-9-24(26,27)28)19(25)13-21(22)31-20-6-5-18(11-16(20)4-7-23(31)32)36(33,34)14-17-3-2-10-29-30-17/h2-7,10-13H,8-9,14H2,1H3.

What are the key properties of 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one?

1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one has a molecular weight of 521.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one is sourced from PubChem (CID 158717289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158717289 — identifiers, structure, computed properties (public domain)

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