[3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H21F7N4O6 — CID 155857322

About [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857322) has the molecular formula C22H21F7N4O6 and a molecular weight of 570.42 g/mol. Its IUPAC name is [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155857322
• Molecular Formula: C22H21F7N4O6
• Molecular Weight: 570.42 g/mol
• Exact Mass: 570.13
• IUPAC Name: [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-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)N1CCC2(CC(Nc3ncccc3F)CO2)C1
• InChI: InChI=1S/C18H19FN4O2.2C2HF3O2/c19-15-4-2-7-21-16(15)22-14-9-18(25-11-14)5-8-23(12-18)17(24)13-3-1-6-20-10-13;2*3-2(4,5)1(6)7/h1-4,6-7,10,14H,5,8-9,11-12H2,(H,21,22);2*(H,6,7)
• InChIKey: VLBHMLYWWGYDGC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 141.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.42
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155857322) is [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-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)N1CCC2(CC(Nc3ncccc3F)CO2)C1.

What is the InChIKey of [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VLBHMLYWWGYDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2.2C2HF3O2/c19-15-4-2-7-21-16(15)22-14-9-18(25-11-14)5-8-23(12-18)17(24)13-3-1-6-20-10-13;2*3-2(4,5)1(6)7/h1-4,6-7,10,14H,5,8-9,11-12H2,(H,21,22);2*(H,6,7).

What are the key properties of [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).