2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C16H24F2N4O3S — CID 169161379

IUPAC2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(C)(F)F)cc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H24F2N4O3S/c1-15(17,18)13-7-14(20(2)19-13)26(23,24)22-10-16(11-22)8-21(9-16)12-3-5-25-6-4-12/h7,12H,3-6,8-11H2,1-2H3
InChIKeyUZKCUOICAIXSJA-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.02
Rot. Bonds4

About 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161379) has the molecular formula C16H24F2N4O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161379
Molecular FormulaC16H24F2N4O3S
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Name2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(C)(F)F)cc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H24F2N4O3S/c1-15(17,18)13-7-14(20(2)19-13)26(23,24)22-10-16(11-22)8-21(9-16)12-3-5-25-6-4-12/h7,12H,3-6,8-11H2,1-2H3
InChIKeyUZKCUOICAIXSJA-UHFFFAOYSA-N
XLogP1.02
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 169161379) is 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is Cn1nc(C(C)(F)F)cc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is UZKCUOICAIXSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O3S/c1-15(17,18)13-7-14(20(2)19-13)26(23,24)22-10-16(11-22)8-21(9-16)12-3-5-25-6-4-12/h7,12H,3-6,8-11H2,1-2H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 390.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).