2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C20H25F3N4O3S — CID 155824803

IUPAC2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CCN(c4cnn(C)c4)C3=O)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-14-4-5-16(24-14)12-21-8-3-6-18(13-21)7-9-22(17(18)23)15-10-19-20(2)11-15;3-2(4,5)1(6)7/h4-5,10-11H,3,6-9,12-13H2,1-2H3;(H,6,7)
InChIKeyZXWDZIBKMMTQLW-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.44
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155824803) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155824803
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CCN(c4cnn(C)c4)C3=O)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-14-4-5-16(24-14)12-21-8-3-6-18(13-21)7-9-22(17(18)23)15-10-19-20(2)11-15;3-2(4,5)1(6)7/h4-5,10-11H,3,6-9,12-13H2,1-2H3;(H,6,7)
InChIKeyZXWDZIBKMMTQLW-UHFFFAOYSA-N
XLogP3.44
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-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

Related Compounds

(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022510
6-Acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743303
2-(1-Methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 118745134
6-Acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118743302
2-(1-Methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118745133
9-[(4-Fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118745143
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745232
6-Methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118746192
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023337
1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023524
1-methyl-5-oxo-2-thiophen-2-yl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 110278341
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155823949

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155824803) is 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCCC3(CCN(c4cnn(C)c4)C3=O)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZXWDZIBKMMTQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-14-4-5-16(24-14)12-21-8-3-6-18(13-21)7-9-22(17(18)23)15-10-19-20(2)11-15;3-2(4,5)1(6)7/h4-5,10-11H,3,6-9,12-13H2,1-2H3;(H,6,7).
What are the key properties of 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).