(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C19H20F4N4O4 — CID 171696569

About (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 171696569) has the molecular formula C19H20F4N4O4 and a molecular weight of 444.39 g/mol. Its IUPAC name is (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 171696569
• Molecular Formula: C19H20F4N4O4
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.14
• IUPAC Name: (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• SMILES: Fc1cnc(N2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H19FN4O2.C2HF3O2/c18-13-8-20-16(21-9-13)22-6-4-17(12-22)7-15(11-24-17)23-10-14-3-1-2-5-19-14;3-2(4,5)1(6)7/h1-3,5,8-9,15H,4,6-7,10-12H2;(H,6,7)/t15-,17-;/m0./s1
• InChIKey: WHEKNYHPEOYDAC-NBLXOJGSSA-N
• XLogP: 2.60
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 171696569) is (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is WHEKNYHPEOYDAC-NBLXOJGSSA-N. The full InChI is InChI=1S/C17H19FN4O2.C2HF3O2/c18-13-8-20-16(21-9-13)22-6-4-17(12-22)7-15(11-24-17)23-10-14-3-1-2-5-19-14;3-2(4,5)1(6)7/h1-3,5,8-9,15H,4,6-7,10-12H2;(H,6,7)/t15-,17-;/m0./s1.

What are the key properties of (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 444.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).