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

C23H21F3N6O2 — CID 140702467

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

(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 140702467) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is (6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 140702467
• Molecular Formula: C23H21F3N6O2
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.17
• IUPAC Name: (6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1ccc(C(=O)N2C[C@H]3CC[C@H]2[C@H](Oc2cnc(C(F)(F)F)cn2)C3)c(-c2ncccn2)n1
• InChI: InChI=1S/C23H21F3N6O2/c1-13-3-5-15(20(31-13)21-27-7-2-8-28-21)22(33)32-12-14-4-6-16(32)17(9-14)34-19-11-29-18(10-30-19)23(24,25)26/h2-3,5,7-8,10-11,14,16-17H,4,6,9,12H2,1H3/t14-,16-,17+/m0/s1
• InChIKey: KNPWTKSZNWXDFH-BHYGNILZSA-N
• XLogP: 3.73
• TPSA: 93.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 140702467) is (6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone.

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

The canonical SMILES for (6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(C(=O)N2C[C@H]3CC[C@H]2[C@H](Oc2cnc(C(F)(F)F)cn2)C3)c(-c2ncccn2)n1.

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

The InChIKey is KNPWTKSZNWXDFH-BHYGNILZSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-13-3-5-15(20(31-13)21-27-7-2-8-28-21)22(33)32-12-14-4-6-16(32)17(9-14)34-19-11-29-18(10-30-19)23(24,25)26/h2-3,5,7-8,10-11,14,16-17H,4,6,9,12H2,1H3/t14-,16-,17+/m0/s1.

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

(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 470.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 140702467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).