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

C17H26F2N4O3S — CID 169161444

IUPAC2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(C)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C17H26F2N4O3S/c1-16(18,19)14-7-15(21(2)20-14)27(24,25)23-11-17(12-23)9-22(10-17)8-13-3-5-26-6-4-13/h7,13H,3-6,8-12H2,1-2H3
InChIKeyQHCPHFRUZCWEGZ-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.26
Rot. Bonds5

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

2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161444) has the molecular formula C17H26F2N4O3S and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161444
Molecular FormulaC17H26F2N4O3S
Molecular Weight404.48 g/mol
Exact Mass404.17
IUPAC Name2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(C)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C17H26F2N4O3S/c1-16(18,19)14-7-15(21(2)20-14)27(24,25)23-11-17(12-23)9-22(10-17)8-13-3-5-26-6-4-13/h7,13H,3-6,8-12H2,1-2H3
InChIKeyQHCPHFRUZCWEGZ-UHFFFAOYSA-N
XLogP1.26
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.26
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-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169161444) is 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-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-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is Cn1nc(C(C)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is QHCPHFRUZCWEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O3S/c1-16(18,19)14-7-15(21(2)20-14)27(24,25)23-11-17(12-23)9-22(10-17)8-13-3-5-26-6-4-13/h7,13H,3-6,8-12H2,1-2H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 404.48 g/mol, XLogP of 1.26, 5 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-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).