1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C20H25F3N4O3S — CID 155836386

IUPAC1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2cnn(C)c2)C12CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-20-12-15(10-19-20)16-9-17(23)21(2)18(16)4-6-22(7-5-18)11-14-3-8-24-13-14;3-2(4,5)1(6)7/h3,8,10,12-13,16H,4-7,9,11H2,1-2H3;(H,6,7)
InChIKeyZNVRYOHUAGZUAM-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.10
Rot. Bonds3

About 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155836386) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155836386
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2cnn(C)c2)C12CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-20-12-15(10-19-20)16-9-17(23)21(2)18(16)4-6-22(7-5-18)11-14-3-8-24-13-14;3-2(4,5)1(6)7/h3,8,10,12-13,16H,4-7,9,11H2,1-2H3;(H,6,7)
InChIKeyZNVRYOHUAGZUAM-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-Methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118739604
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745229
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745232
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
2-(1-Methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155824701
(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155824872
4-(1-Methylpyrazol-4-yl)-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155824926
9-[(1-Methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155825627
1-Methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829303
[2-[(1-Methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829915
1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830718
1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155836708

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155836386) is 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CC(c2cnn(C)c2)C12CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZNVRYOHUAGZUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-20-12-15(10-19-20)16-9-17(23)21(2)18(16)4-6-22(7-5-18)11-14-3-8-24-13-14;3-2(4,5)1(6)7/h3,8,10,12-13,16H,4-7,9,11H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).