(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

C25H26F9N3O8 — CID 155852730

About (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852730) has the molecular formula C25H26F9N3O8 and a molecular weight of 667.48 g/mol. Its IUPAC name is (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852730
• Molecular Formula: C25H26F9N3O8
• Molecular Weight: 667.48 g/mol
• Exact Mass: 667.16
• IUPAC Name: (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2CC[C@]3(C[C@H](Oc4ccccn4)CO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O2.3C2HF3O2/c1-15-5-4-6-16(21-15)12-22-10-8-19(14-22)11-17(13-23-19)24-18-7-2-3-9-20-18;3*3-2(4,5)1(6)7/h2-7,9,17H,8,10-14H2,1H3;3*(H,6,7)/t17-,19-;;;/m0.../s1
• InChIKey: OXCHIAWBBISRIU-HJXFNLRTSA-N
• XLogP: 4.50
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.48
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (CID 155852730) is (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CC[C@]3(C[C@H](Oc4ccccn4)CO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is OXCHIAWBBISRIU-HJXFNLRTSA-N. The full InChI is InChI=1S/C19H23N3O2.3C2HF3O2/c1-15-5-4-6-16(21-15)12-22-10-8-19(14-22)11-17(13-23-19)24-18-7-2-3-9-20-18;3*3-2(4,5)1(6)7/h2-7,9,17H,8,10-14H2,1H3;3*(H,6,7)/t17-,19-;;;/m0.../s1.

What are the key properties of (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).