(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C21H21F7N2O7 — CID 155825530

About (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825530) has the molecular formula C21H21F7N2O7 and a molecular weight of 546.39 g/mol. Its IUPAC name is (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825530
• Molecular Formula: C21H21F7N2O7
• Molecular Weight: 546.39 g/mol
• Exact Mass: 546.12
• IUPAC Name: (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1O[C@@H]1CO[C@@]2(CCN(Cc3ccco3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H19FN2O3.2C2HF3O2/c18-15-4-1-6-19-16(15)23-14-9-17(22-11-14)5-7-20(12-17)10-13-3-2-8-21-13;2*3-2(4,5)1(6)7/h1-4,6,8,14H,5,7,9-12H2;2*(H,6,7)/t14-,17-;;/m0../s1
• InChIKey: QEGRYMLPPOSFPZ-YHOFXEKLSA-N
• XLogP: 3.89
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.39
LogP ≤ 5	3.89
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]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155825530) is (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1O[C@@H]1CO[C@@]2(CCN(Cc3ccco3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QEGRYMLPPOSFPZ-YHOFXEKLSA-N. The full InChI is InChI=1S/C17H19FN2O3.2C2HF3O2/c18-15-4-1-6-19-16(15)23-14-9-17(22-11-14)5-7-20(12-17)10-13-3-2-8-21-13;2*3-2(4,5)1(6)7/h1-4,6,8,14H,5,7,9-12H2;2*(H,6,7)/t14-,17-;;/m0../s1.

What are the key properties of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.39 g/mol, XLogP of 3.89, 4 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]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).