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

C24H22F2N4O2 — CID 175790688

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

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 175790688) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 175790688
• Molecular Formula: C24H22F2N4O2
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.17
• IUPAC Name: [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1ccc(O[C@@H]2CC3CC[C@@H]2N(C(=O)c2cccc(F)c2-c2ncc(F)cn2)C3)nc1
• InChI: InChI=1S/C24H22F2N4O2/c1-14-5-8-21(27-10-14)32-20-9-15-6-7-19(20)30(13-15)24(31)17-3-2-4-18(26)22(17)23-28-11-16(25)12-29-23/h2-5,8,10-12,15,19-20H,6-7,9,13H2,1H3/t15?,19-,20+/m0/s1
• InChIKey: QZGRKVYMHKHYMQ-RMSVRTADSA-N
• XLogP: 4.20
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 175790688) is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

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

The canonical SMILES for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(O[C@@H]2CC3CC[C@@H]2N(C(=O)c2cccc(F)c2-c2ncc(F)cn2)C3)nc1.

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

The InChIKey is QZGRKVYMHKHYMQ-RMSVRTADSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-14-5-8-21(27-10-14)32-20-9-15-6-7-19(20)30(13-15)24(31)17-3-2-4-18(26)22(17)23-28-11-16(25)12-29-23/h2-5,8,10-12,15,19-20H,6-7,9,13H2,1H3/t15?,19-,20+/m0/s1.

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

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 436.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 175790688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).