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

C17H27F3N4O4S — CID 155845556

IUPAC2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O2S.C2HF3O2/c1-3-22(20,21)19-8-6-15(13-19)5-4-7-18(12-15)11-14-9-16-17(2)10-14;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7)
InChIKeyNXKMJRKXHHHNSN-UHFFFAOYSA-N
MW440.49 g/mol
LogP1.69
Rot. Bonds4

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

2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155845556) has the molecular formula C17H27F3N4O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155845556
Molecular FormulaC17H27F3N4O4S
Molecular Weight440.49 g/mol
Exact Mass440.17
IUPAC Name2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O2S.C2HF3O2/c1-3-22(20,21)19-8-6-15(13-19)5-4-7-18(12-15)11-14-9-16-17(2)10-14;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7)
InChIKeyNXKMJRKXHHHNSN-UHFFFAOYSA-N
XLogP1.69
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155845556) is 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is NXKMJRKXHHHNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S.C2HF3O2/c1-3-22(20,21)19-8-6-15(13-19)5-4-7-18(12-15)11-14-9-16-17(2)10-14;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7).
What are the key properties of 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 440.49 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).