(2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

C21H22F3N3O6 — CID 171696419

About (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

(2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171696419) has the molecular formula C21H22F3N3O6 and a molecular weight of 469.42 g/mol. Its IUPAC name is (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171696419
• Molecular Formula: C21H22F3N3O6
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.15
• IUPAC Name: (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ncccc1C(=O)N1CC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H21N3O4.C2HF3O2/c1-24-17-16(5-3-8-21-17)18(23)22-9-6-19(13-22)10-15(12-25-19)26-14-4-2-7-20-11-14;3-2(4,5)1(6)7/h2-5,7-8,11,15H,6,9-10,12-13H2,1H3;(H,6,7)/t15-,19+;/m1./s1
• InChIKey: UDOBXJIIVITWCG-WSCVZUBPSA-N
• XLogP: 2.57
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 171696419) is (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is COc1ncccc1C(=O)N1CC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is UDOBXJIIVITWCG-WSCVZUBPSA-N. The full InChI is InChI=1S/C19H21N3O4.C2HF3O2/c1-24-17-16(5-3-8-21-17)18(23)22-9-6-19(13-22)10-15(12-25-19)26-14-4-2-7-20-11-14;3-2(4,5)1(6)7/h2-5,7-8,11,15H,6,9-10,12-13H2,1H3;(H,6,7)/t15-,19+;/m1./s1.

What are the key properties of (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

(2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).