2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane

C20H31F2N3O3S — CID 169160867

IUPAC2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane
SMILESCC.Cc1nc(C(C)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(C)C3COC3)C2)C1
InChIInChI=1S/C18H25F2N3O3S.C2H6/c1-12-15(4-5-16(21-12)17(3,19)20)27(24,25)23-10-18(11-23)8-22(9-18)13(2)14-6-26-7-14;1-2/h4-5,13-14H,6-11H2,1-3H3;1-2H3
InChIKeyKTNIXEXKPZOEGJ-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.87
Rot. Bonds5

About 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane

2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane (PubChem CID 169160867) has the molecular formula C20H31F2N3O3S and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane.

Molecular Properties

Compound Name2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane
PubChem CID169160867
Molecular FormulaC20H31F2N3O3S
Molecular Weight431.55 g/mol
Exact Mass431.21
IUPAC Name2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane
SMILESCC.Cc1nc(C(C)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(C)C3COC3)C2)C1
InChIInChI=1S/C18H25F2N3O3S.C2H6/c1-12-15(4-5-16(21-12)17(3,19)20)27(24,25)23-10-18(11-23)8-22(9-18)13(2)14-6-26-7-14;1-2/h4-5,13-14H,6-11H2,1-3H3;1-2H3
InChIKeyKTNIXEXKPZOEGJ-UHFFFAOYSA-N
XLogP2.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane?
The IUPAC name of 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane (CID 169160867) is 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane.
What is the SMILES notation for 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane?
The canonical SMILES for 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane is CC.Cc1nc(C(C)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(C)C3COC3)C2)C1.
What is the InChIKey of 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane?
The InChIKey is KTNIXEXKPZOEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O3S.C2H6/c1-12-15(4-5-16(21-12)17(3,19)20)27(24,25)23-10-18(11-23)8-22(9-18)13(2)14-6-26-7-14;1-2/h4-5,13-14H,6-11H2,1-3H3;1-2H3.
What are the key properties of 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane?
2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane has a molecular weight of 431.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane;ethane is sourced from PubChem (CID 169160867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).