9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H25F3N4O4S — CID 118745527

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CCCN3S(C)(=O)=O)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S.C2HF3O2/c1-16-10-13(9-15-16)11-17-7-3-5-14(12-17)6-4-8-18(14)21(2,19)20;3-2(4,5)1(6)7/h9-10H,3-8,11-12H2,1-2H3;(H,6,7)
InChIKeyYMXIDWBZGJWVAG-UHFFFAOYSA-N
MW426.46 g/mol
LogP1.44
Rot. Bonds3

About 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118745527) has the molecular formula C16H25F3N4O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118745527
Molecular FormulaC16H25F3N4O4S
Molecular Weight426.46 g/mol
Exact Mass426.15
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CCCN3S(C)(=O)=O)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S.C2HF3O2/c1-16-10-13(9-15-16)11-17-7-3-5-14(12-17)6-4-8-18(14)21(2,19)20;3-2(4,5)1(6)7/h9-10H,3-8,11-12H2,1-2H3;(H,6,7)
InChIKeyYMXIDWBZGJWVAG-UHFFFAOYSA-N
XLogP1.44
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118745527) is 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC3(CCCN3S(C)(=O)=O)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is YMXIDWBZGJWVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.C2HF3O2/c1-16-10-13(9-15-16)11-17-7-3-5-14(12-17)6-4-8-18(14)21(2,19)20;3-2(4,5)1(6)7/h9-10H,3-8,11-12H2,1-2H3;(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 426.46 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).