6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane

C20H23F3N4S — CID 176919848

IUPAC6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
SMILESCCc1cnccc1CN1CC2(C1)CN(Sc1ccc(C(F)(F)F)nc1C)C2
InChIInChI=1S/C20H23F3N4S/c1-3-15-8-24-7-6-16(15)9-26-10-19(11-26)12-27(13-19)28-17-4-5-18(20(21,22)23)25-14(17)2/h4-8H,3,9-13H2,1-2H3
InChIKeyGQMAUHJJGAGHAT-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.19
Rot. Bonds5

About 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane

6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 176919848) has the molecular formula C20H23F3N4S and a molecular weight of 408.49 g/mol. Its IUPAC name is 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
PubChem CID176919848
Molecular FormulaC20H23F3N4S
Molecular Weight408.49 g/mol
Exact Mass408.16
IUPAC Name6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
SMILESCCc1cnccc1CN1CC2(C1)CN(Sc1ccc(C(F)(F)F)nc1C)C2
InChIInChI=1S/C20H23F3N4S/c1-3-15-8-24-7-6-16(15)9-26-10-19(11-26)12-27(13-19)28-17-4-5-18(20(21,22)23)25-14(17)2/h4-8H,3,9-13H2,1-2H3
InChIKeyGQMAUHJJGAGHAT-UHFFFAOYSA-N
XLogP4.19
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane (CID 176919848) is 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane is CCc1cnccc1CN1CC2(C1)CN(Sc1ccc(C(F)(F)F)nc1C)C2.
What is the InChIKey of 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is GQMAUHJJGAGHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4S/c1-3-15-8-24-7-6-16(15)9-26-10-19(11-26)12-27(13-19)28-17-4-5-18(20(21,22)23)25-14(17)2/h4-8H,3,9-13H2,1-2H3.
What are the key properties of 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 408.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 176919848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).