2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O5S — CID 171695012

About 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695012) has the molecular formula C23H28F6N4O5S and a molecular weight of 586.56 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171695012
• Molecular Formula: C23H28F6N4O5S
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.17
• IUPAC Name: 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1cc(CN2CC3(CC(OCc4cccc(C)n4)CS3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4OS.2C2HF3O2/c1-3-23-10-16(8-20-23)9-22-13-19(14-22)7-18(12-25-19)24-11-17-6-4-5-15(2)21-17;2*3-2(4,5)1(6)7/h4-6,8,10,18H,3,7,9,11-14H2,1-2H3;2*(H,6,7)
• InChIKey: JBTGKRHLMKPFMM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 171695012) is 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2CC3(CC(OCc4cccc(C)n4)CS3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JBTGKRHLMKPFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.2C2HF3O2/c1-3-23-10-16(8-20-23)9-22-13-19(14-22)7-18(12-25-19)24-11-17-6-4-5-15(2)21-17;2*3-2(4,5)1(6)7/h4-6,8,10,18H,3,7,9,11-14H2,1-2H3;2*(H,6,7).

What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).