3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

C18H23F4N3O4S — CID 171695097

About 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171695097) has the molecular formula C18H23F4N3O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171695097
• Molecular Formula: C18H23F4N3O4S
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.13
• IUPAC Name: 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCC(=O)N1CC2(CC(Oc3ncccc3F)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22FN3O2S.C2HF3O2/c1-19(2)7-5-14(21)20-10-16(11-20)8-12(9-23-16)22-15-13(17)4-3-6-18-15;3-2(4,5)1(6)7/h3-4,6,12H,5,7-11H2,1-2H3;(H,6,7)
• InChIKey: QXQILCXFXPWPCI-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 171695097) is 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is CN(C)CCC(=O)N1CC2(CC(Oc3ncccc3F)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is QXQILCXFXPWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2S.C2HF3O2/c1-19(2)7-5-14(21)20-10-16(11-20)8-12(9-23-16)22-15-13(17)4-3-6-18-15;3-2(4,5)1(6)7/h3-4,6,12H,5,7-11H2,1-2H3;(H,6,7).

What are the key properties of 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?

3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 453.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).