6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O5S — CID 155841748

About 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841748) has the molecular formula C23H26F6N4O5S and a molecular weight of 584.54 g/mol. Its IUPAC name is 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155841748
• Molecular Formula: C23H26F6N4O5S
• Molecular Weight: 584.54 g/mol
• Exact Mass: 584.15
• IUPAC Name: 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2CCC3(C2)CN(c2ccsc2)C(=O)CN3C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N4OS.2C2HF3O2/c1-15-4-3-5-16(20-15)10-22-8-7-19(13-22)14-23(17-6-9-25-12-17)18(24)11-21(19)2;2*3-2(4,5)1(6)7/h3-6,9,12H,7-8,10-11,13-14H2,1-2H3;2*(H,6,7)
• InChIKey: VKODXTYFYAAKPU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 155841748) is 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCC3(C2)CN(c2ccsc2)C(=O)CN3C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VKODXTYFYAAKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS.2C2HF3O2/c1-15-4-3-5-16(20-15)10-22-8-7-19(13-22)14-23(17-6-9-25-12-17)18(24)11-21(19)2;2*3-2(4,5)1(6)7/h3-6,9,12H,7-8,10-11,13-14H2,1-2H3;2*(H,6,7).

What are the key properties of 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.54 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).