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

C22H24F3N7O — CID 169105198

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)C12CC(Nc3cnc(C(F)(F)F)cn3)(C1)C2
InChIInChI=1S/C22H24F3N7O/c23-22(24,25)14-5-27-15(6-26-14)29-21-7-20(8-21,9-21)18(33)32-10-19(11-32)3-13(4-19)17-28-16(30-31-17)12-1-2-12/h5-6,12-13H,1-4,7-11H2,(H,27,29)(H,28,30,31)
InChIKeyUSJOFKQDVPKZQH-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.23
Rot. Bonds5

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 169105198) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone
PubChem CID169105198
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)C12CC(Nc3cnc(C(F)(F)F)cn3)(C1)C2
InChIInChI=1S/C22H24F3N7O/c23-22(24,25)14-5-27-15(6-26-14)29-21-7-20(8-21,9-21)18(33)32-10-19(11-32)3-13(4-19)17-28-16(30-31-17)12-1-2-12/h5-6,12-13H,1-4,7-11H2,(H,27,29)(H,28,30,31)
InChIKeyUSJOFKQDVPKZQH-UHFFFAOYSA-N
XLogP3.23
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]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]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone (CID 169105198) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone is O=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)C12CC(Nc3cnc(C(F)(F)F)cn3)(C1)C2.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone?
The InChIKey is USJOFKQDVPKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c23-22(24,25)14-5-27-15(6-26-14)29-21-7-20(8-21,9-21)18(33)32-10-19(11-32)3-13(4-19)17-28-16(30-31-17)12-1-2-12/h5-6,12-13H,1-4,7-11H2,(H,27,29)(H,28,30,31).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 459.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 169105198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).