[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H20F4N4O5 — CID 127022408

About [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022408) has the molecular formula C20H20F4N4O5 and a molecular weight of 472.40 g/mol. Its IUPAC name is [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127022408
• Molecular Formula: C20H20F4N4O5
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.14
• IUPAC Name: [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCC[C@]2(C[C@H](Oc3ncccc3F)CO2)C1
• InChI: InChI=1S/C18H19FN4O3.C2HF3O2/c19-14-3-1-6-21-16(14)26-13-9-18(25-10-13)5-2-8-23(11-18)17(24)15-4-7-20-12-22-15;3-2(4,5)1(6)7/h1,3-4,6-7,12-13H,2,5,8-11H2;(H,6,7)/t13-,18-;/m0./s1
• InChIKey: CDSORRYZRCKOGX-ZYJMRSDMSA-N
• XLogP: 2.49
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022408) is [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCC[C@]2(C[C@H](Oc3ncccc3F)CO2)C1.

What is the InChIKey of [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is CDSORRYZRCKOGX-ZYJMRSDMSA-N. The full InChI is InChI=1S/C18H19FN4O3.C2HF3O2/c19-14-3-1-6-21-16(14)26-13-9-18(25-10-13)5-2-8-23(11-18)17(24)15-4-7-20-12-22-15;3-2(4,5)1(6)7/h1,3-4,6-7,12-13H,2,5,8-11H2;(H,6,7)/t13-,18-;/m0./s1.

What are the key properties of [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?

[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).