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

C28H38F2N6O5S — CID 171647899

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide
SMILESCNc1cc(NS(=O)(=O)CCO)cc(N2CCC3(CC2)CC3)c1C(=O)Nc1ccc(OC)c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C28H38F2N6O5S/c1-31-20-17-19(34-42(39,40)16-15-37)18-21(35-11-7-27(5-6-27)8-12-35)24(20)26(38)33-23-4-3-22(41-2)25(32-23)36-13-9-28(29,30)10-14-36/h3-4,17-18,31,34,37H,5-16H2,1-2H3,(H,32,33,38)
InChIKeyMPVDEYCJOXYDOL-UHFFFAOYSA-N
MW608.71 g/mol
LogP3.73
Rot. Bonds10

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide (PubChem CID 171647899) has the molecular formula C28H38F2N6O5S and a molecular weight of 608.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide
PubChem CID171647899
Molecular FormulaC28H38F2N6O5S
Molecular Weight608.71 g/mol
Exact Mass608.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide
SMILESCNc1cc(NS(=O)(=O)CCO)cc(N2CCC3(CC2)CC3)c1C(=O)Nc1ccc(OC)c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C28H38F2N6O5S/c1-31-20-17-19(34-42(39,40)16-15-37)18-21(35-11-7-27(5-6-27)8-12-35)24(20)26(38)33-23-4-3-22(41-2)25(32-23)36-13-9-28(29,30)10-14-36/h3-4,17-18,31,34,37H,5-16H2,1-2H3,(H,32,33,38)
InChIKeyMPVDEYCJOXYDOL-UHFFFAOYSA-N
XLogP3.73
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide (CID 171647899) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide is CNc1cc(NS(=O)(=O)CCO)cc(N2CCC3(CC2)CC3)c1C(=O)Nc1ccc(OC)c(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide?
The InChIKey is MPVDEYCJOXYDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N6O5S/c1-31-20-17-19(34-42(39,40)16-15-37)18-21(35-11-7-27(5-6-27)8-12-35)24(20)26(38)33-23-4-3-22(41-2)25(32-23)36-13-9-28(29,30)10-14-36/h3-4,17-18,31,34,37H,5-16H2,1-2H3,(H,32,33,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide has a molecular weight of 608.71 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-6-(methylamino)benzamide is sourced from PubChem (CID 171647899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).