2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide

C26H33F3N4O5S — CID 154957904

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCCCC(F)(F)F)c1
InChIInChI=1S/C26H33F3N4O5S/c1-18-15-22(30-23(16-18)38-13-2-5-26(27,28)29)31-24(35)20-4-3-19(32-39(36,37)14-12-34)17-21(20)33-10-8-25(6-7-25)9-11-33/h3-4,15-17,32,34H,2,5-14H2,1H3,(H,30,31,35)
InChIKeyBKXDMSNPCWSIOP-UHFFFAOYSA-N
MW570.63 g/mol
LogP4.48
Rot. Bonds11

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide (PubChem CID 154957904) has the molecular formula C26H33F3N4O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide
PubChem CID154957904
Molecular FormulaC26H33F3N4O5S
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCCCC(F)(F)F)c1
InChIInChI=1S/C26H33F3N4O5S/c1-18-15-22(30-23(16-18)38-13-2-5-26(27,28)29)31-24(35)20-4-3-19(32-39(36,37)14-12-34)17-21(20)33-10-8-25(6-7-25)9-11-33/h3-4,15-17,32,34H,2,5-14H2,1H3,(H,30,31,35)
InChIKeyBKXDMSNPCWSIOP-UHFFFAOYSA-N
XLogP4.48
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide (CID 154957904) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCCCC(F)(F)F)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide?
The InChIKey is BKXDMSNPCWSIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O5S/c1-18-15-22(30-23(16-18)38-13-2-5-26(27,28)29)31-24(35)20-4-3-19(32-39(36,37)14-12-34)17-21(20)33-10-8-25(6-7-25)9-11-33/h3-4,15-17,32,34H,2,5-14H2,1H3,(H,30,31,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide has a molecular weight of 570.63 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]benzamide is sourced from PubChem (CID 154957904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).