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

C23H22F7N3O7 — CID 127021986

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

[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021986) has the molecular formula C23H22F7N3O7 and a molecular weight of 585.43 g/mol. Its IUPAC name is [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone;bis(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]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021986
• Molecular Formula: C23H22F7N3O7
• Molecular Weight: 585.43 g/mol
• Exact Mass: 585.13
• IUPAC Name: [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC[C@]2(C[C@H](Oc3ncccc3F)CO2)C1
• InChI: InChI=1S/C19H20FN3O3.2C2HF3O2/c20-16-5-2-8-22-17(16)26-15-10-19(25-12-15)6-3-9-23(13-19)18(24)14-4-1-7-21-11-14;2*3-2(4,5)1(6)7/h1-2,4-5,7-8,11,15H,3,6,9-10,12-13H2;2*(H,6,7)/t15-,19-;;/m0../s1
• InChIKey: MTUNDKUEXOYPGW-OIEUEQSUSA-N
• XLogP: 3.72
• TPSA: 139.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.43
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
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]-pyridin-3-ylmethanone;bis(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]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 127021986) is [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone;bis(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]-pyridin-3-ylmethanone;bis(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]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)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]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MTUNDKUEXOYPGW-OIEUEQSUSA-N. The full InChI is InChI=1S/C19H20FN3O3.2C2HF3O2/c20-16-5-2-8-22-17(16)26-15-10-19(25-12-15)6-3-9-23(13-19)18(24)14-4-1-7-21-11-14;2*3-2(4,5)1(6)7/h1-2,4-5,7-8,11,15H,3,6,9-10,12-13H2;2*(H,6,7)/t15-,19-;;/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]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 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]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).