8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H31F3N4O5S — CID 155823722

IUPAC8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1cc(C)nn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O3S.C2HF3O2/c1-14-9-16(19(2)18-14)11-20-7-5-17(6-8-20)13-21(25(4,22)23)10-15(17)12-24-3;3-2(4,5)1(6)7/h9,15H,5-8,10-13H2,1-4H3;(H,6,7)
InChIKeyUJVQSJZITWCTNH-UHFFFAOYSA-N
MW484.54 g/mol
LogP1.48
Rot. Bonds5

About 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155823722) has the molecular formula C19H31F3N4O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155823722
Molecular FormulaC19H31F3N4O5S
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1cc(C)nn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O3S.C2HF3O2/c1-14-9-16(19(2)18-14)11-20-7-5-17(6-8-20)13-21(25(4,22)23)10-15(17)12-24-3;3-2(4,5)1(6)7/h9,15H,5-8,10-13H2,1-4H3;(H,6,7)
InChIKeyUJVQSJZITWCTNH-UHFFFAOYSA-N
XLogP1.48
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclobutyl-8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91922335
(4S)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 124820856
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155865418
5-[[(4S)-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole
CID 124811620
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
3-[[2-(furan-2-ylmethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155840175
8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692801
(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124810214
[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone
CID 131651865
2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155850642
N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155844151
2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155839957

Frequently Asked Questions

What is the IUPAC name of 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155823722) is 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CN(S(C)(=O)=O)CC12CCN(Cc1cc(C)nn1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is UJVQSJZITWCTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S.C2HF3O2/c1-14-9-16(19(2)18-14)11-20-7-5-17(6-8-20)13-21(25(4,22)23)10-15(17)12-24-3;3-2(4,5)1(6)7/h9,15H,5-8,10-13H2,1-4H3;(H,6,7).
What are the key properties of 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 484.54 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).