[5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C26H25F3N4O2 — CID 140702453

About [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 140702453) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 140702453
• Molecular Formula: C26H25F3N4O2
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.19
• IUPAC Name: [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1cnc(C(=O)N2C[C@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccc2C)c1
• InChI: InChI=1S/C26H25F3N4O2/c1-15-10-19(23-16(2)4-3-9-30-23)24(32-12-15)25(34)33-14-17-5-7-20(33)21(11-17)35-22-8-6-18(13-31-22)26(27,28)29/h3-4,6,8-10,12-13,17,20-21H,5,7,11,14H2,1-2H3/t17-,20-,21+/m0/s1
• InChIKey: PMSZCVPGCJNXBJ-DZFGPLHGSA-N
• XLogP: 5.25
• 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	482.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 140702453) is [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cnc(C(=O)N2C[C@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccc2C)c1.

What is the InChIKey of [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is PMSZCVPGCJNXBJ-DZFGPLHGSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-15-10-19(23-16(2)4-3-9-30-23)24(32-12-15)25(34)33-14-17-5-7-20(33)21(11-17)35-22-8-6-18(13-31-22)26(27,28)29/h3-4,6,8-10,12-13,17,20-21H,5,7,11,14H2,1-2H3/t17-,20-,21+/m0/s1.

What are the key properties of [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

[5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 482.51 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 140702453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).