2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H29F3N4O5S — CID 155837787

IUPAC2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CCC2(CCN(Cc3cnn(C)c3)CC2)N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O3S.C2HF3O2/c1-18-11-14(10-17-18)12-19-8-6-16(7-9-19)5-4-15(13-23-2)20(16)24(3,21)22;3-2(4,5)1(6)7/h10-11,15H,4-9,12-13H2,1-3H3;(H,6,7)
InChIKeyQNGGHMNFFREOCK-UHFFFAOYSA-N
MW470.51 g/mol
LogP1.46
Rot. Bonds5

About 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155837787) has the molecular formula C18H29F3N4O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155837787
Molecular FormulaC18H29F3N4O5S
Molecular Weight470.51 g/mol
Exact Mass470.18
IUPAC Name2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CCC2(CCN(Cc3cnn(C)c3)CC2)N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O3S.C2HF3O2/c1-18-11-14(10-17-18)12-19-8-6-16(7-9-19)5-4-15(13-23-2)20(16)24(3,21)22;3-2(4,5)1(6)7/h10-11,15H,4-9,12-13H2,1-3H3;(H,6,7)
InChIKeyQNGGHMNFFREOCK-UHFFFAOYSA-N
XLogP1.46
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;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

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155837787) is 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CCC2(CCN(Cc3cnn(C)c3)CC2)N1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is QNGGHMNFFREOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.C2HF3O2/c1-18-11-14(10-17-18)12-19-8-6-16(7-9-19)5-4-15(13-23-2)20(16)24(3,21)22;3-2(4,5)1(6)7/h10-11,15H,4-9,12-13H2,1-3H3;(H,6,7).
What are the key properties of 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 470.51 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).