[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone

C23H29F3N6O3S — CID 169105472

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(C1)CN(S(=O)(=O)C13CC(C(F)(F)F)(C1)C3)C2
InChIInChI=1S/C23H29F3N6O3S/c24-23(25,26)21-5-22(6-21,7-21)36(34,35)32-12-20(13-32)10-31(11-20)18(33)30-8-19(9-30)3-15(4-19)17-27-16(28-29-17)14-1-2-14/h14-15H,1-13H2,(H,27,28,29)
InChIKeyOAFDZWUIOWTWIU-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.41
Rot. Bonds4

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone (PubChem CID 169105472) has the molecular formula C23H29F3N6O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone
PubChem CID169105472
Molecular FormulaC23H29F3N6O3S
Molecular Weight526.59 g/mol
Exact Mass526.20
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(C1)CN(S(=O)(=O)C13CC(C(F)(F)F)(C1)C3)C2
InChIInChI=1S/C23H29F3N6O3S/c24-23(25,26)21-5-22(6-21,7-21)36(34,35)32-12-20(13-32)10-31(11-20)18(33)30-8-19(9-30)3-15(4-19)17-27-16(28-29-17)14-1-2-14/h14-15H,1-13H2,(H,27,28,29)
InChIKeyOAFDZWUIOWTWIU-UHFFFAOYSA-N
XLogP2.41
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone (CID 169105472) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone is O=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(C1)CN(S(=O)(=O)C13CC(C(F)(F)F)(C1)C3)C2.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The InChIKey is OAFDZWUIOWTWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O3S/c24-23(25,26)21-5-22(6-21,7-21)36(34,35)32-12-20(13-32)10-31(11-20)18(33)30-8-19(9-30)3-15(4-19)17-27-16(28-29-17)14-1-2-14/h14-15H,1-13H2,(H,27,28,29).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone has a molecular weight of 526.59 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methanone is sourced from PubChem (CID 169105472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).