2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H17F4N5O4 — CID 155844367

About 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155844367) has the molecular formula C17H17F4N5O4 and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155844367
• Molecular Formula: C17H17F4N5O4
• Molecular Weight: 431.35 g/mol
• Exact Mass: 431.12
• IUPAC Name: 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: Fc1cnc(N2CC3(CC(Oc4ncccn4)CCO3)C2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H16FN5O2.C2HF3O2/c16-11-7-19-13(20-8-11)21-9-15(10-21)6-12(2-5-22-15)23-14-17-3-1-4-18-14;3-2(4,5)1(6)7/h1,3-4,7-8,12H,2,5-6,9-10H2;(H,6,7)
• InChIKey: FAHRTFVSWCRASF-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 110.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.35
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155844367) is 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CC3(CC(Oc4ncccn4)CCO3)C2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is FAHRTFVSWCRASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2.C2HF3O2/c16-11-7-19-13(20-8-11)21-9-15(10-21)6-12(2-5-22-15)23-14-17-3-1-4-18-14;3-2(4,5)1(6)7/h1,3-4,7-8,12H,2,5-6,9-10H2;(H,6,7).

What are the key properties of 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 431.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).