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

C24H23FN4O2 — CID 140702394

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

(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 140702394) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 140702394
• Molecular Formula: C24H23FN4O2
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.18
• IUPAC Name: (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1ccc(O[C@@H]2C[C@@H]3CC[C@@H]2N(C(=O)c2ccc(F)cc2-c2ncccn2)C3)nc1
• InChI: InChI=1S/C24H23FN4O2/c1-15-3-8-22(28-13-15)31-21-11-16-4-7-20(21)29(14-16)24(30)18-6-5-17(25)12-19(18)23-26-9-2-10-27-23/h2-3,5-6,8-10,12-13,16,20-21H,4,7,11,14H2,1H3/t16-,20-,21+/m0/s1
• InChIKey: REFMAWFRDGBFCZ-ORYQWCPZSA-N
• XLogP: 4.06
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 140702394) is (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

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

The canonical SMILES for (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(O[C@@H]2C[C@@H]3CC[C@@H]2N(C(=O)c2ccc(F)cc2-c2ncccn2)C3)nc1.

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

The InChIKey is REFMAWFRDGBFCZ-ORYQWCPZSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-15-3-8-22(28-13-15)31-21-11-16-4-7-20(21)29(14-16)24(30)18-6-5-17(25)12-19(18)23-26-9-2-10-27-23/h2-3,5-6,8-10,12-13,16,20-21H,4,7,11,14H2,1H3/t16-,20-,21+/m0/s1.

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

(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 418.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 140702394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).