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

C20H30F6N4O7S — CID 155849546

IUPAC4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O3S.2C2HF3O2/c1-18-9-14(8-17-18)10-19-6-4-16(5-7-19)13-20(24(3,21)22)11-15(16)12-23-2;2*3-2(4,5)1(6)7/h8-9,15H,4-7,10-13H2,1-3H3;2*(H,6,7)
InChIKeyIOYKCWZVSQUVFA-UHFFFAOYSA-N
MW584.54 g/mol
LogP1.81
Rot. Bonds5

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

4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849546) has the molecular formula C20H30F6N4O7S and a molecular weight of 584.54 g/mol. Its IUPAC name is 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849546
Molecular FormulaC20H30F6N4O7S
Molecular Weight584.54 g/mol
Exact Mass584.17
IUPAC Name4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O3S.2C2HF3O2/c1-18-9-14(8-17-18)10-19-6-4-16(5-7-19)13-20(24(3,21)22)11-15(16)12-23-2;2*3-2(4,5)1(6)7/h8-9,15H,4-7,10-13H2,1-3H3;2*(H,6,7)
InChIKeyIOYKCWZVSQUVFA-UHFFFAOYSA-N
XLogP1.81
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.54
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155849546) is 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CN(S(C)(=O)=O)CC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IOYKCWZVSQUVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.2C2HF3O2/c1-18-9-14(8-17-18)10-19-6-4-16(5-7-19)13-20(24(3,21)22)11-15(16)12-23-2;2*3-2(4,5)1(6)7/h8-9,15H,4-7,10-13H2,1-3H3;2*(H,6,7).
What are the key properties of 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.54 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).