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

C26H26F3N5O — CID 118876639

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

[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 118876639) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 118876639
• Molecular Formula: C26H26F3N5O
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.21
• IUPAC Name: [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1ccc(-c2ncccc2C)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)n1
• InChI: InChI=1S/C26H26F3N5O/c1-15-4-3-11-30-23(15)19-8-5-16(2)32-24(19)25(35)34-14-17-6-9-21(34)20(12-17)33-22-10-7-18(13-31-22)26(27,28)29/h3-5,7-8,10-11,13,17,20-21H,6,9,12,14H2,1-2H3,(H,31,33)/t17-,20-,21+/m1/s1
• InChIKey: ZOQDVHZFVYCPQI-UIFIKXQLSA-N
• XLogP: 5.28
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 118876639) is [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

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

The canonical SMILES for [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(-c2ncccc2C)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)n1.

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

The InChIKey is ZOQDVHZFVYCPQI-UIFIKXQLSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-15-4-3-11-30-23(15)19-8-5-16(2)32-24(19)25(35)34-14-17-6-9-21(34)20(12-17)33-22-10-7-18(13-31-22)26(27,28)29/h3-5,7-8,10-11,13,17,20-21H,6,9,12,14H2,1-2H3,(H,31,33)/t17-,20-,21+/m1/s1.

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

[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 481.52 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 118876639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).