4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 155824926

IUPAC4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(Cc2cccs2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-20-11-13(10-18-20)15-9-16(22)19-17(15)4-6-21(7-5-17)12-14-3-2-8-23-14;3-2(4,5)1(6)7/h2-3,8,10-11,15H,4-7,9,12H2,1H3,(H,19,22);(H,6,7)
InChIKeyLVYPUXRSJPYDFA-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.75
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155824926) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155824926
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(Cc2cccs2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-20-11-13(10-18-20)15-9-16(22)19-17(15)4-6-21(7-5-17)12-14-3-2-8-23-14;3-2(4,5)1(6)7/h2-3,8,10-11,15H,4-7,9,12H2,1H3,(H,19,22);(H,6,7)
InChIKeyLVYPUXRSJPYDFA-UHFFFAOYSA-N
XLogP2.75
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-Methylpyrazol-4-yl)-8-(thiophene-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118739608
8-[(3-Fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118743349
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745232
[(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
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 128994978
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 128995040
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[2-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]pyrrolidin-2-one
CID 132319447
1-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]-2-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 132362826
(3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide
CID 138057325
[4-(2-Pyrazol-1-ylethyl)piperidin-1-yl]-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 154887710
(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155824653

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155824926) is 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(C2CC(=O)NC23CCN(Cc2cccs2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LVYPUXRSJPYDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c1-20-11-13(10-18-20)15-9-16(22)19-17(15)4-6-21(7-5-17)12-14-3-2-8-23-14;3-2(4,5)1(6)7/h2-3,8,10-11,15H,4-7,9,12H2,1H3,(H,19,22);(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).