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

C20H26F3N7O4 — CID 155855047

IUPAC6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O2.C2HF3O2/c1-14(26)25-11-17(27)24(15-8-20-22(3)9-15)13-18(25)4-6-23(12-18)10-16-19-5-7-21(16)2;3-2(4,5)1(6)7/h5,7-9H,4,6,10-13H2,1-3H3;(H,6,7)
InChIKeyPIKHVFJNFUXTMR-UHFFFAOYSA-N
MW485.47 g/mol
LogP0.63
Rot. Bonds3

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

6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155855047) has the molecular formula C20H26F3N7O4 and a molecular weight of 485.47 g/mol. Its IUPAC name is 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155855047
Molecular FormulaC20H26F3N7O4
Molecular Weight485.47 g/mol
Exact Mass485.20
IUPAC Name6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O2.C2HF3O2/c1-14(26)25-11-17(27)24(15-8-20-22(3)9-15)13-18(25)4-6-23(12-18)10-16-19-5-7-21(16)2;3-2(4,5)1(6)7/h5,7-9H,4,6,10-13H2,1-3H3;(H,6,7)
InChIKeyPIKHVFJNFUXTMR-UHFFFAOYSA-N
XLogP0.63
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155855047) is 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CC(=O)N1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is PIKHVFJNFUXTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2.C2HF3O2/c1-14(26)25-11-17(27)24(15-8-20-22(3)9-15)13-18(25)4-6-23(12-18)10-16-19-5-7-21(16)2;3-2(4,5)1(6)7/h5,7-9H,4,6,10-13H2,1-3H3;(H,6,7).
What are the key properties of 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 485.47 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).