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

C25H31F3N4O6S — CID 164703391

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCC(O)C(F)(F)F)c1
InChIInChI=1S/C25H31F3N4O6S/c1-16-12-21(29-22(13-16)38-15-20(34)25(26,27)28)30-23(35)18-3-2-17(31-39(36,37)11-10-33)14-19(18)32-8-6-24(4-5-24)7-9-32/h2-3,12-14,20,31,33-34H,4-11,15H2,1H3,(H,29,30,35)
InChIKeySCIDLAXLTFGZST-UHFFFAOYSA-N
MW572.61 g/mol
LogP3.06
Rot. Bonds10

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

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide (PubChem CID 164703391) has the molecular formula C25H31F3N4O6S and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide
PubChem CID164703391
Molecular FormulaC25H31F3N4O6S
Molecular Weight572.61 g/mol
Exact Mass572.19
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCC(O)C(F)(F)F)c1
InChIInChI=1S/C25H31F3N4O6S/c1-16-12-21(29-22(13-16)38-15-20(34)25(26,27)28)30-23(35)18-3-2-17(31-39(36,37)11-10-33)14-19(18)32-8-6-24(4-5-24)7-9-32/h2-3,12-14,20,31,33-34H,4-11,15H2,1H3,(H,29,30,35)
InChIKeySCIDLAXLTFGZST-UHFFFAOYSA-N
XLogP3.06
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide (CID 164703391) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCC(O)C(F)(F)F)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide?
The InChIKey is SCIDLAXLTFGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O6S/c1-16-12-21(29-22(13-16)38-15-20(34)25(26,27)28)30-23(35)18-3-2-17(31-39(36,37)11-10-33)14-19(18)32-8-6-24(4-5-24)7-9-32/h2-3,12-14,20,31,33-34H,4-11,15H2,1H3,(H,29,30,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide has a molecular weight of 572.61 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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-(3,3,3-trifluoro-2-hydroxypropoxy)-2-pyridinyl]benzamide is sourced from PubChem (CID 164703391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).