2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide

C25H31F3N4O5S — CID 147066920

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc(OCCC(F)(F)F)n1
InChIInChI=1S/C25H31F3N4O5S/c1-17-14-19(16-22(29-17)37-12-8-25(26,27)28)30-23(34)20-3-2-18(31-38(35,36)13-11-33)15-21(20)32-9-6-24(4-5-24)7-10-32/h2-3,14-16,31,33H,4-13H2,1H3,(H,29,30,34)
InChIKeyBEHDRQNUPGEQRY-UHFFFAOYSA-N
MW556.61 g/mol
LogP4.09
Rot. Bonds10

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide (PubChem CID 147066920) has the molecular formula C25H31F3N4O5S and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide
PubChem CID147066920
Molecular FormulaC25H31F3N4O5S
Molecular Weight556.61 g/mol
Exact Mass556.20
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc(OCCC(F)(F)F)n1
InChIInChI=1S/C25H31F3N4O5S/c1-17-14-19(16-22(29-17)37-12-8-25(26,27)28)30-23(34)20-3-2-18(31-38(35,36)13-11-33)15-21(20)32-9-6-24(4-5-24)7-10-32/h2-3,14-16,31,33H,4-13H2,1H3,(H,29,30,34)
InChIKeyBEHDRQNUPGEQRY-UHFFFAOYSA-N
XLogP4.09
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-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-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide (CID 147066920) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc(OCCC(F)(F)F)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide?
The InChIKey is BEHDRQNUPGEQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O5S/c1-17-14-19(16-22(29-17)37-12-8-25(26,27)28)30-23(34)20-3-2-18(31-38(35,36)13-11-33)15-21(20)32-9-6-24(4-5-24)7-10-32/h2-3,14-16,31,33H,4-13H2,1H3,(H,29,30,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide has a molecular weight of 556.61 g/mol, XLogP of 4.09, 10 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-[2-methyl-6-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide is sourced from PubChem (CID 147066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).