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

C22H28F3N9O — CID 169104986

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCn1nnc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c1C(F)(F)F
InChIInChI=1S/C22H28F3N9O/c1-31-16(22(23,24)25)15(27-30-31)6-32-7-21(8-32)11-34(12-21)19(35)33-9-20(10-33)4-14(5-20)18-26-17(28-29-18)13-2-3-13/h13-14H,2-12H2,1H3,(H,26,28,29)
InChIKeyYRIZHUNGZLOREP-UHFFFAOYSA-N
MW491.52 g/mol
LogP1.95
Rot. Bonds4

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104986) has the molecular formula C22H28F3N9O and a molecular weight of 491.52 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104986
Molecular FormulaC22H28F3N9O
Molecular Weight491.52 g/mol
Exact Mass491.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCn1nnc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c1C(F)(F)F
InChIInChI=1S/C22H28F3N9O/c1-31-16(22(23,24)25)15(27-30-31)6-32-7-21(8-32)11-34(12-21)19(35)33-9-20(10-33)4-14(5-20)18-26-17(28-29-18)13-2-3-13/h13-14H,2-12H2,1H3,(H,26,28,29)
InChIKeyYRIZHUNGZLOREP-UHFFFAOYSA-N
XLogP1.95
TPSA99.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-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]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 169104986) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-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]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is Cn1nnc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c1C(F)(F)F.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is YRIZHUNGZLOREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N9O/c1-31-16(22(23,24)25)15(27-30-31)6-32-7-21(8-32)11-34(12-21)19(35)33-9-20(10-33)4-14(5-20)18-26-17(28-29-18)13-2-3-13/h13-14H,2-12H2,1H3,(H,26,28,29).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 491.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[6-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).