2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide

C25H33F2N7O4S — CID 148782988

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C25H33F2N7O4S/c1-17-16-20(31-23(28-17)34-12-8-25(26,27)9-13-34)30-22(36)18-2-3-19(32-39(37,38)15-14-35)29-21(18)33-10-6-24(4-5-24)7-11-33/h2-3,16,35H,4-15H2,1H3,(H,29,32)(H,28,30,31,36)
InChIKeyOKRCVWDGYMSOAB-UHFFFAOYSA-N
MW565.65 g/mol
LogP2.78
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide (PubChem CID 148782988) has the molecular formula C25H33F2N7O4S and a molecular weight of 565.65 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]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide
PubChem CID148782988
Molecular FormulaC25H33F2N7O4S
Molecular Weight565.65 g/mol
Exact Mass565.23
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C25H33F2N7O4S/c1-17-16-20(31-23(28-17)34-12-8-25(26,27)9-13-34)30-22(36)18-2-3-19(32-39(37,38)15-14-35)29-21(18)33-10-6-24(4-5-24)7-11-33/h2-3,16,35H,4-15H2,1H3,(H,29,32)(H,28,30,31,36)
InChIKeyOKRCVWDGYMSOAB-UHFFFAOYSA-N
XLogP2.78
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 52.78
H-Bond Donors ≤ 53
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-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide (CID 148782988) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide.
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]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)nc2N2CCC3(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]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide?
The InChIKey is OKRCVWDGYMSOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N7O4S/c1-17-16-20(31-23(28-17)34-12-8-25(26,27)9-13-34)30-22(36)18-2-3-19(32-39(37,38)15-14-35)29-21(18)33-10-6-24(4-5-24)7-11-33/h2-3,16,35H,4-15H2,1H3,(H,29,32)(H,28,30,31,36).
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]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 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-methylpyrimidin-4-yl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide is sourced from PubChem (CID 148782988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).