2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane

C20H26F3N3O3S — CID 169160891

IUPAC2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1cnc(C(F)(F)F)cc1C1CC1)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C20H26F3N3O3S/c21-20(22,23)18-7-16(15-1-2-15)17(8-24-18)30(27,28)26-12-19(13-26)10-25(11-19)9-14-3-5-29-6-4-14/h7-8,14-15H,1-6,9-13H2
InChIKeyPZUUSEWORIOIMM-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.71
Rot. Bonds5

About 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane

2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160891) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160891
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Name2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1cnc(C(F)(F)F)cc1C1CC1)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C20H26F3N3O3S/c21-20(22,23)18-7-16(15-1-2-15)17(8-24-18)30(27,28)26-12-19(13-26)10-25(11-19)9-14-3-5-29-6-4-14/h7-8,14-15H,1-6,9-13H2
InChIKeyPZUUSEWORIOIMM-UHFFFAOYSA-N
XLogP2.71
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-Cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161048
2-((3-Ethylpyridin-4-yl)methyl)-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)sulfonyl)-2,6-diazaspiro[3.3]heptane
CID 176276666
1-(Oxan-4-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
CID 127805995
2-Pyridin-3-ylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptane
CID 168920567
6-[7-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144149
6-[7-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144217
N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
CID 169160856
2-[[6-Methyl-2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160858
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
2-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160887
2-[[2,4-Dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]-2,6-diazaspiro[3.3]heptane
CID 169160890
N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane
CID 169160903

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169160891) is 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1cnc(C(F)(F)F)cc1C1CC1)N1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is PZUUSEWORIOIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c21-20(22,23)18-7-16(15-1-2-15)17(8-24-18)30(27,28)26-12-19(13-26)10-25(11-19)9-14-3-5-29-6-4-14/h7-8,14-15H,1-6,9-13H2.
What are the key properties of 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 445.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).