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

C18H27F3N4O4S — CID 155838914

IUPAC2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CCN(S(=O)(=O)C4CC4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-18-10-14(9-17-18)11-19-7-2-5-16(12-19)6-8-20(13-16)23(21,22)15-3-4-15;3-2(4,5)1(6)7/h9-10,15H,2-8,11-13H2,1H3;(H,6,7)
InChIKeyLKVMBXYQHCGXPY-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.83
Rot. Bonds4

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

2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155838914) has the molecular formula C18H27F3N4O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155838914
Molecular FormulaC18H27F3N4O4S
Molecular Weight452.50 g/mol
Exact Mass452.17
IUPAC Name2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CCN(S(=O)(=O)C4CC4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-18-10-14(9-17-18)11-19-7-2-5-16(12-19)6-8-20(13-16)23(21,22)15-3-4-15;3-2(4,5)1(6)7/h9-10,15H,2-8,11-13H2,1H3;(H,6,7)
InChIKeyLKVMBXYQHCGXPY-UHFFFAOYSA-N
XLogP1.83
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155838914) is 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC3(CCN(S(=O)(=O)C4CC4)C3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LKVMBXYQHCGXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.C2HF3O2/c1-18-10-14(9-17-18)11-19-7-2-5-16(12-19)6-8-20(13-16)23(21,22)15-3-4-15;3-2(4,5)1(6)7/h9-10,15H,2-8,11-13H2,1H3;(H,6,7).
What are the key properties of 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).