5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone)

C₇₉H₆₁F₁₀N₁₃O₈ — CID 158418251

About 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone)

5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone) (PubChem CID 158418251) has the molecular formula C₇₉H₆₁F₁₀N₁₃O₈ and a molecular weight of 1510.42 g/mol. Its IUPAC name is 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone).

Molecular Properties

• Compound Name: 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone)
• PubChem CID: 158418251
• Molecular Formula: C₇₉H₆₁F₁₀N₁₃O₈
• Molecular Weight: 1510.42 g/mol
• Exact Mass: 1509.46
• IUPAC Name: 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone)
• SMILES: Cc1cc(Oc2cncc(C#N)c2)cc(C(=O)Cc2cc(F)ccn2)n1.Cc1ccc(CC(=O)c2cc(Oc3ccc(C(F)(F)F)nc3)cc(C)n2)nc1.Cc1cccc(CC(=O)c2cc(Oc3ccc(C(F)(F)F)nc3)cc(C)n2)n1.Cc1cccc(CC(=O)c2cc(Oc3ccc(C(F)(F)F)nc3)cc(C)n2)n1
• InChI: InChI=1S/3C20H16F3N3O2.C19H13FN4O2/c1-12-3-4-14(24-10-12)8-18(27)17-9-16(7-13(2)26-17)28-15-5-6-19(25-11-15)20(21,22)23;2*1-12-4-3-5-14(25-12)9-18(27)17-10-16(8-13(2)26-17)28-15-6-7-19(24-11-15)20(21,22)23;1-12-4-16(26-17-5-13(9-21)10-22-11-17)8-18(24-12)19(25)7-15-6-14(20)2-3-23-15/h3-7,9-11H,8H2,1-2H3;2*3-8,10-11H,9H2,1-2H3;2-6,8,10-11H,7H2,1H3
• InChIKey: HAEBVEJOLGIXAV-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 283.67 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.42
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone)?

The IUPAC name of 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone) (CID 158418251) is 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone).

What is the SMILES notation for 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone)?

The canonical SMILES for 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone) is Cc1cc(Oc2cncc(C#N)c2)cc(C(=O)Cc2cc(F)ccn2)n1.Cc1ccc(CC(=O)c2cc(Oc3ccc(C(F)(F)F)nc3)cc(C)n2)nc1.Cc1cccc(CC(=O)c2cc(Oc3ccc(C(F)(F)F)nc3)cc(C)n2)n1.Cc1cccc(CC(=O)c2cc(Oc3ccc(C(F)(F)F)nc3)cc(C)n2)n1.

What is the InChIKey of 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone)?

The InChIKey is HAEBVEJOLGIXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16F3N3O2.C19H13FN4O2/c1-12-3-4-14(24-10-12)8-18(27)17-9-16(7-13(2)26-17)28-15-5-6-19(25-11-15)20(21,22)23;2*1-12-4-3-5-14(25-12)9-18(27)17-10-16(8-13(2)26-17)28-15-6-7-19(24-11-15)20(21,22)23;1-12-4-16(26-17-5-13(9-21)10-22-11-17)8-18(24-12)19(25)7-15-6-14(20)2-3-23-15/h3-7,9-11H,8H2,1-2H3;2*3-8,10-11H,9H2,1-2H3;2-6,8,10-11H,7H2,1H3.

What are the key properties of 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone)?

5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone) has a molecular weight of 1510.42 g/mol, XLogP of 17.58, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-(4-fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone;bis(2-(6-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone) is sourced from PubChem (CID 158418251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158418251 — identifiers, structure, computed properties (public domain)

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