2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C28H38F2N6O5S — CID 148544837

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCC(C)(O)c1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C28H38F2N6O5S/c1-26(2,39)22-18-23(33-25(31-22)36-13-9-28(29,30)10-14-36)32-24(38)20-4-3-19(34-42(40,41)16-15-37)17-21(20)35-11-7-27(5-6-27)8-12-35/h3-4,17-18,34,37,39H,5-16H2,1-2H3,(H,31,32,33,38)
InChIKeyMSWWPTVTRJTXQS-UHFFFAOYSA-N
MW608.71 g/mol
LogP3.31
Rot. Bonds9

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 148544837) 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-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID148544837
Molecular FormulaC28H38F2N6O5S
Molecular Weight608.71 g/mol
Exact Mass608.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCC(C)(O)c1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C28H38F2N6O5S/c1-26(2,39)22-18-23(33-25(31-22)36-13-9-28(29,30)10-14-36)32-24(38)20-4-3-19(34-42(40,41)16-15-37)17-21(20)35-11-7-27(5-6-27)8-12-35/h3-4,17-18,34,37,39H,5-16H2,1-2H3,(H,31,32,33,38)
InChIKeyMSWWPTVTRJTXQS-UHFFFAOYSA-N
XLogP3.31
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 53.31
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-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 148544837) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is CC(C)(O)c1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)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-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is MSWWPTVTRJTXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N6O5S/c1-26(2,39)22-18-23(33-25(31-22)36-13-9-28(29,30)10-14-36)32-24(38)20-4-3-19(34-42(40,41)16-15-37)17-21(20)35-11-7-27(5-6-27)8-12-35/h3-4,17-18,34,37,39H,5-16H2,1-2H3,(H,31,32,33,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 608.71 g/mol, XLogP of 3.31, 9 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-[2-(4,4-difluoropiperidin-1-yl)-6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 148544837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).