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

C24H22F3N5O2 — CID 118876530

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

(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 118876530) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 118876530
• Molecular Formula: C24H22F3N5O2
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.17
• IUPAC Name: (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1cnc(-c2ncccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c1
• InChI: InChI=1S/C24H22F3N5O2/c1-14-9-17(21(31-11-14)22-28-7-2-8-29-22)23(33)32-13-15-3-5-18(32)19(10-15)34-20-6-4-16(12-30-20)24(25,26)27/h2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3/t15-,18+,19-/m1/s1
• InChIKey: WKWLBOVGGZRPQY-AYOQOUSVSA-N
• XLogP: 4.33
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 118876530) is (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

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

The canonical SMILES for (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cnc(-c2ncccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c1.

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

The InChIKey is WKWLBOVGGZRPQY-AYOQOUSVSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-14-9-17(21(31-11-14)22-28-7-2-8-29-22)23(33)32-13-15-3-5-18(32)19(10-15)34-20-6-4-16(12-30-20)24(25,26)27/h2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3/t15-,18+,19-/m1/s1.

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

(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 469.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 118876530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).