[(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C22H19ClFN5O2 — CID 118876552

About [(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118876552) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is [(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 118876552
• Molecular Formula: C22H19ClFN5O2
• Molecular Weight: 439.88 g/mol
• Exact Mass: 439.12
• IUPAC Name: [(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
• SMILES: O=C(c1cccc(F)c1-c1ncccn1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ncc(Cl)cn1)C2
• InChI: InChI=1S/C22H19ClFN5O2/c23-14-10-27-22(28-11-14)31-18-9-13-5-6-17(18)29(12-13)21(30)15-3-1-4-16(24)19(15)20-25-7-2-8-26-20/h1-4,7-8,10-11,13,17-18H,5-6,9,12H2/t13-,17+,18-/m1/s1
• InChIKey: NTOSJJZZNACYHB-JEBQAFNWSA-N
• XLogP: 3.80
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.88
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 118876552) is [(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

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

The canonical SMILES for [(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1cccc(F)c1-c1ncccn1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ncc(Cl)cn1)C2.

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

The InChIKey is NTOSJJZZNACYHB-JEBQAFNWSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c23-14-10-27-22(28-11-14)31-18-9-13-5-6-17(18)29(12-13)21(30)15-3-1-4-16(24)19(15)20-25-7-2-8-26-20/h1-4,7-8,10-11,13,17-18H,5-6,9,12H2/t13-,17+,18-/m1/s1.

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

[(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 439.88 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118876552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).