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

C20H25F3N4O3S — CID 118745232

IUPAC[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC23CCN(C(=O)c2cccs2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-20-13-15(12-19-20)14-22-8-3-5-18(22)6-9-21(10-7-18)17(23)16-4-2-11-24-16;3-2(4,5)1(6)7/h2,4,11-13H,3,5-10,14H2,1H3;(H,6,7)
InChIKeyNLDUTOKPNNEVFW-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.39
Rot. Bonds3

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

[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745232) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118745232
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC23CCN(C(=O)c2cccs2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-20-13-15(12-19-20)14-22-8-3-5-18(22)6-9-21(10-7-18)17(23)16-4-2-11-24-16;3-2(4,5)1(6)7/h2,4,11-13H,3,5-10,14H2,1H3;(H,6,7)
InChIKeyNLDUTOKPNNEVFW-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;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

(4,5-dimethylthiophen-2-yl){4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methanone
CID 19585599
2-[3-(4-Methylpyrazol-1-yl)piperidine-1-carbonyl]thiophene-3-carbonitrile
CID 53580405
(2,5-Dimethylthiophen-3-yl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 53593886
2-[2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]thiophene-3-carbonitrile
CID 53624741
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 53626442
5-[2-(Pyrazol-1-ylmethyl)piperidine-1-carbonyl]thiophene-3-carboxamide
CID 56778921
5-[2-[(4-Methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carboxamide
CID 56779106
2-[2-[(4-Methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile
CID 56779133
N-[[5-[2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide
CID 56824958
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 97397003
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97397004
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 97470983

Frequently Asked Questions

What is the IUPAC name of [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118745232) is [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC23CCN(C(=O)c2cccs2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NLDUTOKPNNEVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-20-13-15(12-19-20)14-22-8-3-5-18(22)6-9-21(10-7-18)17(23)16-4-2-11-24-16;3-2(4,5)1(6)7/h2,4,11-13H,3,5-10,14H2,1H3;(H,6,7).
What are the key properties of [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).