(2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C23H18F4N4O2 — CID 90414118

About (2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90414118) has the molecular formula C23H18F4N4O2 and a molecular weight of 458.42 g/mol. Its IUPAC name is (2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: (2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 90414118
• Molecular Formula: C23H18F4N4O2
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.14
• IUPAC Name: (2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: O=C(c1c(F)cccc1-c1ncccn1)N1C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]1C2
• InChI: InChI=1S/C23H18F4N4O2/c24-16-4-1-3-15(21-28-7-2-8-29-21)20(16)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1
• InChIKey: IGPUBGBQVDTOBH-JEBQAFNWSA-N
• XLogP: 4.38
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 90414118) is (2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

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

The canonical SMILES for (2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1c(F)cccc1-c1ncccn1)N1C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]1C2.

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

The InChIKey is IGPUBGBQVDTOBH-JEBQAFNWSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c24-16-4-1-3-15(21-28-7-2-8-29-21)20(16)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1.

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

(2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 458.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90414118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).