2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C27H32F2N6O4S — CID 152711783

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N6O4S/c28-27(29)9-13-35(14-10-27)24-19(18-30)1-4-23(31-24)32-25(37)21-3-2-20(33-40(38,39)16-15-36)17-22(21)34-11-7-26(5-6-26)8-12-34/h1-4,17,33,36H,5-16H2,(H,31,32,37)
InChIKeyZTTISVFGROJHJZ-UHFFFAOYSA-N
MW574.65 g/mol
LogP3.56
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 152711783) has the molecular formula C27H32F2N6O4S and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID152711783
Molecular FormulaC27H32F2N6O4S
Molecular Weight574.65 g/mol
Exact Mass574.22
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N6O4S/c28-27(29)9-13-35(14-10-27)24-19(18-30)1-4-23(31-24)32-25(37)21-3-2-20(33-40(38,39)16-15-36)17-22(21)34-11-7-26(5-6-26)8-12-34/h1-4,17,33,36H,5-16H2,(H,31,32,37)
InChIKeyZTTISVFGROJHJZ-UHFFFAOYSA-N
XLogP3.56
TPSA138.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 53.56
H-Bond Donors ≤ 53
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)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 152711783) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is N#Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is ZTTISVFGROJHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4S/c28-27(29)9-13-35(14-10-27)24-19(18-30)1-4-23(31-24)32-25(37)21-3-2-20(33-40(38,39)16-15-36)17-22(21)34-11-7-26(5-6-26)8-12-34/h1-4,17,33,36H,5-16H2,(H,31,32,37).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 574.65 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 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)-N-[5-cyano-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 152711783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).