2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane

C17H25F3N4O3S — CID 169160925

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
SMILESCC(C1CCOCC1)N1CC2(C1)CN(S(=O)(=O)c1cc(C(F)(F)F)nn1C)C2
InChIInChI=1S/C17H25F3N4O3S/c1-12(13-3-5-27-6-4-13)23-8-16(9-23)10-24(11-16)28(25,26)15-7-14(17(18,19)20)21-22(15)2/h7,12-13H,3-6,8-11H2,1-2H3
InChIKeyYYEGRUALDQFQOF-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.56
Rot. Bonds4

About 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 169160925) has the molecular formula C17H25F3N4O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
PubChem CID169160925
Molecular FormulaC17H25F3N4O3S
Molecular Weight422.47 g/mol
Exact Mass422.16
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
SMILESCC(C1CCOCC1)N1CC2(C1)CN(S(=O)(=O)c1cc(C(F)(F)F)nn1C)C2
InChIInChI=1S/C17H25F3N4O3S/c1-12(13-3-5-27-6-4-13)23-8-16(9-23)10-24(11-16)28(25,26)15-7-14(17(18,19)20)21-22(15)2/h7,12-13H,3-6,8-11H2,1-2H3
InChIKeyYYEGRUALDQFQOF-UHFFFAOYSA-N
XLogP1.56
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane (CID 169160925) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane is CC(C1CCOCC1)N1CC2(C1)CN(S(=O)(=O)c1cc(C(F)(F)F)nn1C)C2.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is YYEGRUALDQFQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3S/c1-12(13-3-5-27-6-4-13)23-8-16(9-23)10-24(11-16)28(25,26)15-7-14(17(18,19)20)21-22(15)2/h7,12-13H,3-6,8-11H2,1-2H3.
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 422.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).