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

C23H31N7O3S — CID 169104350

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)(=O)c1cnn(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c1
InChIInChI=1S/C23H31N7O3S/c1-34(32,33)18-8-24-30(10-18)9-15-4-22(5-15)11-28(12-22)21(31)29-13-23(14-29)6-17(7-23)20-25-19(26-27-20)16-2-3-16/h8,10,15-17H,2-7,9,11-14H2,1H3,(H,25,26,27)
InChIKeyWXCSDMBPRLOYAK-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.99
Rot. Bonds5

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104350) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[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-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104350
Molecular FormulaC23H31N7O3S
Molecular Weight485.61 g/mol
Exact Mass485.22
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)(=O)c1cnn(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c1
InChIInChI=1S/C23H31N7O3S/c1-34(32,33)18-8-24-30(10-18)9-15-4-22(5-15)11-28(12-22)21(31)29-13-23(14-29)6-17(7-23)20-25-19(26-27-20)16-2-3-16/h8,10,15-17H,2-7,9,11-14H2,1H3,(H,25,26,27)
InChIKeyWXCSDMBPRLOYAK-UHFFFAOYSA-N
XLogP1.99
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.99
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-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)triazol-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104496
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104729
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105560
tert-butyl 6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104337
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethylsulfonimidoyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105118
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105500
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(5-spiro[3.3]heptan-2-ylpyrazin-2-yl)azetidin-1-yl]methanone
CID 169104896
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 169104755
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 169104911
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 169105414
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 169105565
3-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(difluoromethyl)-1H-pyridin-2-one
CID 169105538

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-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[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-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104350) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[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-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[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-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is CS(=O)(=O)c1cnn(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is WXCSDMBPRLOYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S/c1-34(32,33)18-8-24-30(10-18)9-15-4-22(5-15)11-28(12-22)21(31)29-13-23(14-29)6-17(7-23)20-25-19(26-27-20)16-2-3-16/h8,10,15-17H,2-7,9,11-14H2,1H3,(H,25,26,27).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 485.61 g/mol, XLogP of 1.99, 5 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-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).