7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C20H20F7N3O5S2 — CID 155844961

About 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844961) has the molecular formula C20H20F7N3O5S2 and a molecular weight of 579.52 g/mol. Its IUPAC name is 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155844961
• Molecular Formula: C20H20F7N3O5S2
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.07
• IUPAC Name: 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1csc(CN2CC3(CC(Oc4ncccc4F)CS3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H18FN3OS2.2C2HF3O2/c1-11-7-22-14(19-11)6-20-9-16(10-20)5-12(8-23-16)21-15-13(17)3-2-4-18-15;2*3-2(4,5)1(6)7/h2-4,7,12H,5-6,8-10H2,1H3;2*(H,6,7)
• InChIKey: XUHCMSOZMPQHCV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155844961) is 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1csc(CN2CC3(CC(Oc4ncccc4F)CS3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XUHCMSOZMPQHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS2.2C2HF3O2/c1-11-7-22-14(19-11)6-20-9-16(10-20)5-12(8-23-16)21-15-13(17)3-2-4-18-15;2*3-2(4,5)1(6)7/h2-4,7,12H,5-6,8-10H2,1H3;2*(H,6,7).

What are the key properties of 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-fluoro-2-pyridinyl)oxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).