6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 118746194

About 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746194) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 6-methyl-2-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746194
• Molecular Formula: C21H25F6N5O5S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.15
• IUPAC Name: 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CC(=O)N(c2ccsc2)CC12CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5OS.2C2HF3O2/c1-19-10-16(23)22(15-3-6-24-11-15)13-17(19)4-5-21(12-17)9-14-7-18-20(2)8-14;2*3-2(4,5)1(6)7/h3,6-8,11H,4-5,9-10,12-13H2,1-2H3;2*(H,6,7)
• InChIKey: YRKFDIBPOWIFOO-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 118746194) is 6-methyl-2-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is CN1CC(=O)N(c2ccsc2)CC12CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YRKFDIBPOWIFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-19-10-16(23)22(15-3-6-24-11-15)13-17(19)4-5-21(12-17)9-14-7-18-20(2)8-14;2*3-2(4,5)1(6)7/h3,6-8,11H,4-5,9-10,12-13H2,1-2H3;2*(H,6,7).

What are the key properties of 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

6-methyl-2-[(1-methylpyrazol-4-yl)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 573.52 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[(1-methylpyrazol-4-yl)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 118746194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).