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

C23H29F3N8O — CID 169104697

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCn1cc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c(C(F)(F)F)n1
InChIInChI=1S/C23H29F3N8O/c1-31-6-16(17(30-31)23(24,25)26)7-32-8-22(9-32)12-34(13-22)20(35)33-10-21(11-33)4-15(5-21)19-27-18(28-29-19)14-2-3-14/h6,14-15H,2-5,7-13H2,1H3,(H,27,28,29)
InChIKeyMDDUHCMTJVVIOE-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.55
Rot. Bonds4

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-3-(trifluoromethyl)pyrazol-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-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104697) has the molecular formula C23H29F3N8O and a molecular weight of 490.53 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-3-(trifluoromethyl)pyrazol-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-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104697
Molecular FormulaC23H29F3N8O
Molecular Weight490.53 g/mol
Exact Mass490.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCn1cc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c(C(F)(F)F)n1
InChIInChI=1S/C23H29F3N8O/c1-31-6-16(17(30-31)23(24,25)26)7-32-8-22(9-32)12-34(13-22)20(35)33-10-21(11-33)4-15(5-21)19-27-18(28-29-19)14-2-3-14/h6,14-15H,2-5,7-13H2,1H3,(H,27,28,29)
InChIKeyMDDUHCMTJVVIOE-UHFFFAOYSA-N
XLogP2.55
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Magl-IN-18
CID 171533014
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533170
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104244
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104246
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104278
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104281
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104294
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104345
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104359
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104362
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104379
1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile
CID 169104400

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-3-(trifluoromethyl)pyrazol-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-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 169104697) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-3-(trifluoromethyl)pyrazol-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-3-(trifluoromethyl)pyrazol-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-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is Cn1cc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c(C(F)(F)F)n1.
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-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is MDDUHCMTJVVIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N8O/c1-31-6-16(17(30-31)23(24,25)26)7-32-8-22(9-32)12-34(13-22)20(35)33-10-21(11-33)4-15(5-21)19-27-18(28-29-19)14-2-3-14/h6,14-15H,2-5,7-13H2,1H3,(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]-[6-[[1-methyl-3-(trifluoromethyl)pyrazol-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-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 490.53 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 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]-[6-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).