(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H17F4N5O2 — CID 90411615

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411615) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 90411615
• Molecular Formula: C22H17F4N5O2
• Molecular Weight: 459.40 g/mol
• Exact Mass: 459.13
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Oc1cnc(C(F)(F)F)cn1)C2
• InChI: InChI=1S/C22H17F4N5O2/c23-14-4-1-3-13(19(14)20-27-7-2-8-28-20)21(32)31-12-5-6-15(31)16(9-12)33-18-11-29-17(10-30-18)22(24,25)26/h1-4,7-8,10-12,15-16H,5-6,9H2/t12-,15+,16-/m1/s1
• InChIKey: ZDDXQIUMQYDLCQ-UHOFOFEASA-N
• XLogP: 3.92
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.40
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411615) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Oc1cnc(C(F)(F)F)cn1)C2.

What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is ZDDXQIUMQYDLCQ-UHOFOFEASA-N. The full InChI is InChI=1S/C22H17F4N5O2/c23-14-4-1-3-13(19(14)20-27-7-2-8-28-20)21(32)31-12-5-6-15(31)16(9-12)33-18-11-29-17(10-30-18)22(24,25)26/h1-4,7-8,10-12,15-16H,5-6,9H2/t12-,15+,16-/m1/s1.

What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 459.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).