8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H27F3N4O4S — CID 118745324

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O2S.C2HF3O2/c1-17-11-14(10-16-17)12-18-8-5-7-15(13-18)6-3-4-9-19(15)22(2,20)21;3-2(4,5)1(6)7/h10-11H,3-9,12-13H2,1-2H3;(H,6,7)
InChIKeyBWMPAIYCRYPSIH-UHFFFAOYSA-N
MW440.49 g/mol
LogP1.83
Rot. Bonds3

About 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118745324) has the molecular formula C17H27F3N4O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118745324
Molecular FormulaC17H27F3N4O4S
Molecular Weight440.49 g/mol
Exact Mass440.17
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O2S.C2HF3O2/c1-17-11-14(10-16-17)12-18-8-5-7-15(13-18)6-3-4-9-19(15)22(2,20)21;3-2(4,5)1(6)7/h10-11H,3-9,12-13H2,1-2H3;(H,6,7)
InChIKeyBWMPAIYCRYPSIH-UHFFFAOYSA-N
XLogP1.83
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118745324) is 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is BWMPAIYCRYPSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S.C2HF3O2/c1-17-11-14(10-16-17)12-18-8-5-7-15(13-18)6-3-4-9-19(15)22(2,20)21;3-2(4,5)1(6)7/h10-11H,3-9,12-13H2,1-2H3;(H,6,7).
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 440.49 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).