(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6 — CID 171695613

About (3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695613) has the molecular formula C22H23F6N3O6 and a molecular weight of 539.43 g/mol. Its IUPAC name is (3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171695613
• Molecular Formula: C22H23F6N3O6
• Molecular Weight: 539.43 g/mol
• Exact Mass: 539.15
• IUPAC Name: (3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CC[C@]3(C[C@H](Oc4cccnc4)CO3)C2)c1
• InChI: InChI=1S/C18H21N3O2.2C2HF3O2/c1-3-15(10-19-6-1)12-21-8-5-18(14-21)9-17(13-22-18)23-16-4-2-7-20-11-16;2*3-2(4,5)1(6)7/h1-4,6-7,10-11,17H,5,8-9,12-14H2;2*(H,6,7)/t17-,18-;;/m0../s1
• InChIKey: YREMODBYHMRWPM-MPGISEFESA-N
• XLogP: 3.56
• TPSA: 122.08 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	539.43
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 171695613) is (3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CC[C@]3(C[C@H](Oc4cccnc4)CO3)C2)c1.

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

The InChIKey is YREMODBYHMRWPM-MPGISEFESA-N. The full InChI is InChI=1S/C18H21N3O2.2C2HF3O2/c1-3-15(10-19-6-1)12-21-8-5-18(14-21)9-17(13-22-18)23-16-4-2-7-20-11-16;2*3-2(4,5)1(6)7/h1-4,6-7,10-11,17H,5,8-9,12-14H2;2*(H,6,7)/t17-,18-;;/m0../s1.

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

(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).