2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C27H35F2N5O4S — CID 148960244

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C27H35F2N5O4S/c1-18-16-23(31-24(30-18)19-4-6-27(28,29)7-5-19)32-25(36)21-3-2-20(33-39(37,38)15-14-35)17-22(21)34-12-10-26(8-9-26)11-13-34/h2-3,16-17,19,33,35H,4-15H2,1H3,(H,30,31,32,36)
InChIKeyPRRASGDTJZCMFH-UHFFFAOYSA-N
MW563.67 g/mol
LogP4.44
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 148960244) has the molecular formula C27H35F2N5O4S and a molecular weight of 563.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID148960244
Molecular FormulaC27H35F2N5O4S
Molecular Weight563.67 g/mol
Exact Mass563.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C27H35F2N5O4S/c1-18-16-23(31-24(30-18)19-4-6-27(28,29)7-5-19)32-25(36)21-3-2-20(33-39(37,38)15-14-35)17-22(21)34-12-10-26(8-9-26)11-13-34/h2-3,16-17,19,33,35H,4-15H2,1H3,(H,30,31,32,36)
InChIKeyPRRASGDTJZCMFH-UHFFFAOYSA-N
XLogP4.44
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)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)-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 2-8
CID 146938205
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-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 148960244) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is PRRASGDTJZCMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O4S/c1-18-16-23(31-24(30-18)19-4-6-27(28,29)7-5-19)32-25(36)21-3-2-20(33-39(37,38)15-14-35)17-22(21)34-12-10-26(8-9-26)11-13-34/h2-3,16-17,19,33,35H,4-15H2,1H3,(H,30,31,32,36).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 563.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 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-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 148960244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).