2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

C28H36F2N6O3S — CID 146938205

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C28H36F2N6O3S/c1-19-17-23(33-25(31-19)36-15-11-28(29,30)12-16-36)32-24(37)21-4-3-20(34-40(38,39)26(2)5-6-26)18-22(21)35-13-9-27(7-8-27)10-14-35/h3-4,17-18,34H,5-16H2,1-2H3,(H,31,32,33,37)
InChIKeyAGIMSJKDCASYGB-UHFFFAOYSA-N
MW574.70 g/mol
LogP4.95
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (PubChem CID 146938205) has the molecular formula C28H36F2N6O3S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
PubChem CID146938205
Molecular FormulaC28H36F2N6O3S
Molecular Weight574.70 g/mol
Exact Mass574.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C28H36F2N6O3S/c1-19-17-23(33-25(31-19)36-15-11-28(29,30)12-16-36)32-24(37)21-4-3-20(34-40(38,39)26(2)5-6-26)18-22(21)35-13-9-27(7-8-27)10-14-35/h3-4,17-18,34H,5-16H2,1-2H3,(H,31,32,33,37)
InChIKeyAGIMSJKDCASYGB-UHFFFAOYSA-N
XLogP4.95
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide with MolForge

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Related Compounds

Amg-650
CID 148163435
2-(6-azaspiro[2.5]octan-6-yl)-N-(2-cyclobutyloxy-6-methylpyrimidin-4-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 146779953
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)pyridin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 146989694
N-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 147312941
2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide
CID 147880269
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-methylpyrimidin-4-yl]benzamide
CID 147946566
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 148960244
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(5-methyl-6-morpholin-4-yl-2-pyridinyl)benzamide
CID 153624966
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-4-(methanesulfonamido)benzamide
CID 153625103
US11236069, Example 11-32
CID 146685495
US11236069, Example 11-82
CID 146806006
US11236069, Example 11-13
CID 146968531

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (CID 146938205) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?
The InChIKey is AGIMSJKDCASYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O3S/c1-19-17-23(33-25(31-19)36-15-11-28(29,30)12-16-36)32-24(37)21-4-3-20(34-40(38,39)26(2)5-6-26)18-22(21)35-13-9-27(7-8-27)10-14-35/h3-4,17-18,34H,5-16H2,1-2H3,(H,31,32,33,37).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide has a molecular weight of 574.70 g/mol, XLogP of 4.95, 7 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-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is sourced from PubChem (CID 146938205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).