2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide

C28H36F2N4O4S — CID 163685208

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)CCCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C28H36F2N4O4S/c1-20-17-24(31-25(18-20)34-13-9-28(29,30)10-14-34)32-26(36)22-4-3-21(39(37,38)16-2-15-35)19-23(22)33-11-7-27(5-6-27)8-12-33/h3-4,17-19,35H,2,5-16H2,1H3,(H,31,32,36)
InChIKeyJOGZIBVYALBESU-UHFFFAOYSA-N
MW562.68 g/mol
LogP4.41
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide (PubChem CID 163685208) has the molecular formula C28H36F2N4O4S and a molecular weight of 562.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide
PubChem CID163685208
Molecular FormulaC28H36F2N4O4S
Molecular Weight562.68 g/mol
Exact Mass562.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)CCCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C28H36F2N4O4S/c1-20-17-24(31-25(18-20)34-13-9-28(29,30)10-14-34)32-26(36)22-4-3-21(39(37,38)16-2-15-35)19-23(22)33-11-7-27(5-6-27)8-12-33/h3-4,17-19,35H,2,5-16H2,1H3,(H,31,32,36)
InChIKeyJOGZIBVYALBESU-UHFFFAOYSA-N
XLogP4.41
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide
CID 170791503
N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
CID 167272304
2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide
CID 167009542
4-amino-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide
CID 170950299
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 154957797
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331557
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]benzamide
CID 163698428
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide
CID 154609149
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide
CID 154956005
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide
CID 152943194
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide
CID 170178873
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 171824891

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide (CID 163685208) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)CCCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide?
The InChIKey is JOGZIBVYALBESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O4S/c1-20-17-24(31-25(18-20)34-13-9-28(29,30)10-14-34)32-26(36)22-4-3-21(39(37,38)16-2-15-35)19-23(22)33-11-7-27(5-6-27)8-12-33/h3-4,17-19,35H,2,5-16H2,1H3,(H,31,32,36).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide has a molecular weight of 562.68 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 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)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide is sourced from PubChem (CID 163685208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).