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

C18H25F2N3O3S — CID 169160868

IUPAC2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(C)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(C)C3COC3)C2)C1
InChIInChI=1S/C18H25F2N3O3S/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/h4-5,13-14H,6-11H2,1-3H3
InChIKeyJNONRDCRFDXXLK-UHFFFAOYSA-N
MW401.48 g/mol
LogP1.84
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

2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 169160868) has the molecular formula C18H25F2N3O3S and a molecular weight of 401.48 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.

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
PubChem CID169160868
Molecular FormulaC18H25F2N3O3S
Molecular Weight401.48 g/mol
Exact Mass401.16
IUPAC Name2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(C)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(C)C3COC3)C2)C1
InChIInChI=1S/C18H25F2N3O3S/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/h4-5,13-14H,6-11H2,1-3H3
InChIKeyJNONRDCRFDXXLK-UHFFFAOYSA-N
XLogP1.84
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.84
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?
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 (CID 169160868) is 2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane.
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?
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 is 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?
The InChIKey is JNONRDCRFDXXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O3S/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/h4-5,13-14H,6-11H2,1-3H3.
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?
2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-6-[1-(oxetan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 401.48 g/mol, XLogP of 1.84, 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 is sourced from PubChem (CID 169160868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).