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

C19H24F3N3O3S — CID 169161048

IUPAC2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1C1CC1)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C19H24F3N3O3S/c20-19(21,22)16-4-3-15(17(23-16)13-1-2-13)29(26,27)25-11-18(12-25)9-24(10-18)14-5-7-28-8-6-14/h3-4,13-14H,1-2,5-12H2
InChIKeyQJGKQIBTYQANDZ-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.46
Rot. Bonds4

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

2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161048) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161048
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1C1CC1)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C19H24F3N3O3S/c20-19(21,22)16-4-3-15(17(23-16)13-1-2-13)29(26,27)25-11-18(12-25)9-24(10-18)14-5-7-28-8-6-14/h3-4,13-14H,1-2,5-12H2
InChIKeyQJGKQIBTYQANDZ-UHFFFAOYSA-N
XLogP2.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 169161048) is 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1ccc(C(F)(F)F)nc1C1CC1)N1CC2(CN(C3CCOCC3)C2)C1.
What is the InChIKey of 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is QJGKQIBTYQANDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c20-19(21,22)16-4-3-15(17(23-16)13-1-2-13)29(26,27)25-11-18(12-25)9-24(10-18)14-5-7-28-8-6-14/h3-4,13-14H,1-2,5-12H2.
What are the key properties of 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 431.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).