(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C25H21F6N3O6S — CID 155826836

About (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826836) has the molecular formula C25H21F6N3O6S and a molecular weight of 605.51 g/mol. Its IUPAC name is (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826836
• Molecular Formula: C25H21F6N3O6S
• Molecular Weight: 605.51 g/mol
• Exact Mass: 605.11
• IUPAC Name: (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc2ccccc2n1)N1CC2(CC(Oc3cccnc3)CS2)C1
• InChI: InChI=1S/C21H19N3O2S.2C2HF3O2/c25-20(19-8-7-15-4-1-2-6-18(15)23-19)24-13-21(14-24)10-17(12-27-21)26-16-5-3-9-22-11-16;2*3-2(4,5)1(6)7/h1-9,11,17H,10,12-14H2;2*(H,6,7)
• InChIKey: QWOZDGXOWPWNBI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155826836) is (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc2ccccc2n1)N1CC2(CC(Oc3cccnc3)CS2)C1.

What is the InChIKey of (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QWOZDGXOWPWNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S.2C2HF3O2/c25-20(19-8-7-15-4-1-2-6-18(15)23-19)24-13-21(14-24)10-17(12-27-21)26-16-5-3-9-22-11-16;2*3-2(4,5)1(6)7/h1-9,11,17H,10,12-14H2;2*(H,6,7).

What are the key properties of (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 605.51 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).