[2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C25H22F4N4O2 — CID 175790603

About [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 175790603) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 175790603
• Molecular Formula: C25H22F4N4O2
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.17
• IUPAC Name: [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1cnc(-c2ncccc2F)c(C(=O)N2CC3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c1
• InChI: InChI=1S/C25H22F4N4O2/c1-14-9-17(22(32-11-14)23-18(26)3-2-8-30-23)24(34)33-13-15-4-6-19(33)20(10-15)35-21-7-5-16(12-31-21)25(27,28)29/h2-3,5,7-9,11-12,15,19-20H,4,6,10,13H2,1H3/t15?,19-,20+/m0/s1
• InChIKey: DZWCSWWTPHUGJY-RMSVRTADSA-N
• XLogP: 5.08
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 175790603) is [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cnc(-c2ncccc2F)c(C(=O)N2CC3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c1.

What is the InChIKey of [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is DZWCSWWTPHUGJY-RMSVRTADSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c1-14-9-17(22(32-11-14)23-18(26)3-2-8-30-23)24(34)33-13-15-4-6-19(33)20(10-15)35-21-7-5-16(12-31-21)25(27,28)29/h2-3,5,7-9,11-12,15,19-20H,4,6,10,13H2,1H3/t15?,19-,20+/m0/s1.

What are the key properties of [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

[2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 486.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-fluoro-2-pyridinyl)-5-methyl-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 175790603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).