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

C17H25F3N4O3S — CID 169161028

IUPAC6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3(C)CCOCC3)C2)C1
InChIInChI=1S/C17H25F3N4O3S/c1-15(3-5-27-6-4-15)8-23-9-16(10-23)11-24(12-16)28(25,26)14-7-13(17(18,19)20)21-22(14)2/h7H,3-6,8-12H2,1-2H3
InChIKeyNGGVTYLHGKDYJF-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.56
Rot. Bonds4

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

6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane (PubChem CID 169161028) has the molecular formula C17H25F3N4O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane
PubChem CID169161028
Molecular FormulaC17H25F3N4O3S
Molecular Weight422.47 g/mol
Exact Mass422.16
IUPAC Name6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3(C)CCOCC3)C2)C1
InChIInChI=1S/C17H25F3N4O3S/c1-15(3-5-27-6-4-15)8-23-9-16(10-23)11-24(12-16)28(25,26)14-7-13(17(18,19)20)21-22(14)2/h7H,3-6,8-12H2,1-2H3
InChIKeyNGGVTYLHGKDYJF-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 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane (CID 169161028) is 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3(C)CCOCC3)C2)C1.
What is the InChIKey of 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane?
The InChIKey is NGGVTYLHGKDYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3S/c1-15(3-5-27-6-4-15)8-23-9-16(10-23)11-24(12-16)28(25,26)14-7-13(17(18,19)20)21-22(14)2/h7H,3-6,8-12H2,1-2H3.
What are the key properties of 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane?
6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-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 6-[(4-methyloxan-4-yl)methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).