[(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C23H21F2N5O2 — CID 118876755

About [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 118876755) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• PubChem CID: 118876755
• Molecular Formula: C23H21F2N5O2
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.17
• IUPAC Name: [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• SMILES: Cc1cnc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C(F)F)cn4)[C@@H]2C3)c(-c2ncccn2)c1
• InChI: InChI=1S/C23H21F2N5O2/c1-13-7-16(22-26-5-2-6-27-22)20(29-10-13)23(31)30-12-14-8-17(30)18(9-14)32-19-4-3-15(11-28-19)21(24)25/h2-7,10-11,14,17-18,21H,8-9,12H2,1H3/t14-,17+,18-/m1/s1
• InChIKey: OTCZEUJANHTZCA-FHLIZLRMSA-N
• XLogP: 3.86
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The IUPAC name of [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 118876755) is [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

What is the SMILES notation for [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The canonical SMILES for [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1cnc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C(F)F)cn4)[C@@H]2C3)c(-c2ncccn2)c1.

What is the InChIKey of [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The InChIKey is OTCZEUJANHTZCA-FHLIZLRMSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-13-7-16(22-26-5-2-6-27-22)20(29-10-13)23(31)30-12-14-8-17(30)18(9-14)32-19-4-3-15(11-28-19)21(24)25/h2-7,10-11,14,17-18,21H,8-9,12H2,1H3/t14-,17+,18-/m1/s1.

What are the key properties of [(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

[(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 437.45 g/mol, XLogP of 3.86, 5 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-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118876755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).