8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one

C26H26F3N5O3 — CID 145064511

IUPAC8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1c(CCN2CCC3(CC2)CC(=O)N(c2ccc4nc(C(F)(F)F)nn4c2)C3)ccc2c1COC2=O
InChIInChI=1S/C26H26F3N5O3/c1-16-17(2-4-19-20(16)14-37-23(19)36)6-9-32-10-7-25(8-11-32)12-22(35)33(15-25)18-3-5-21-30-24(26(27,28)29)31-34(21)13-18/h2-5,13H,6-12,14-15H2,1H3
InChIKeyCYXYKODLQVOFJT-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.79
Rot. Bonds4

About 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one

8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 145064511) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID145064511
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1c(CCN2CCC3(CC2)CC(=O)N(c2ccc4nc(C(F)(F)F)nn4c2)C3)ccc2c1COC2=O
InChIInChI=1S/C26H26F3N5O3/c1-16-17(2-4-19-20(16)14-37-23(19)36)6-9-32-10-7-25(8-11-32)12-22(35)33(15-25)18-3-5-21-30-24(26(27,28)29)31-34(21)13-18/h2-5,13H,6-12,14-15H2,1H3
InChIKeyCYXYKODLQVOFJT-UHFFFAOYSA-N
XLogP3.79
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one (CID 145064511) is 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one is Cc1c(CCN2CCC3(CC2)CC(=O)N(c2ccc4nc(C(F)(F)F)nn4c2)C3)ccc2c1COC2=O.
What is the InChIKey of 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is CYXYKODLQVOFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-16-17(2-4-19-20(16)14-37-23(19)36)6-9-32-10-7-25(8-11-32)12-22(35)33(15-25)18-3-5-21-30-24(26(27,28)29)31-34(21)13-18/h2-5,13H,6-12,14-15H2,1H3.
What are the key properties of 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one?
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 513.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 145064511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).