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

C21H27F6N7O5 — CID 118746415

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

6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746415) has the molecular formula C21H27F6N7O5 and a molecular weight of 571.48 g/mol. Its IUPAC name is 6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746415
• Molecular Formula: C21H27F6N7O5
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.20
• IUPAC Name: 6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N7O.2C2HF3O2/c1-20-7-5-18-15(20)10-23-6-4-17(12-23)13-24(16(25)11-21(17)2)14-8-19-22(3)9-14;2*3-2(4,5)1(6)7/h5,7-9H,4,6,10-13H2,1-3H3;2*(H,6,7)
• InChIKey: UHSVQNUFORVTMU-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 118746415) is 6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-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-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is CN1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is UHSVQNUFORVTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.2C2HF3O2/c1-20-7-5-18-15(20)10-23-6-4-17(12-23)13-24(16(25)11-21(17)2)14-8-19-22(3)9-14;2*3-2(4,5)1(6)7/h5,7-9H,4,6,10-13H2,1-3H3;2*(H,6,7).

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

6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.48 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).