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

C26H33F2N5O3S — CID 148704410

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H33F2N5O3S/c1-3-37(35,36)19-4-5-20(21(17-19)32-12-8-25(6-7-25)9-13-32)23(34)30-22-16-18(2)29-24(31-22)33-14-10-26(27,28)11-15-33/h4-5,16-17H,3,6-15H2,1-2H3,(H,29,30,31,34)
InChIKeyNVZLJMVXSXLDMO-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.45
Rot. Bonds6

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-ethylsulfonylbenzamide (PubChem CID 148704410) has the molecular formula C26H33F2N5O3S and a molecular weight of 533.65 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]-4-ethylsulfonylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-ethylsulfonylbenzamide
PubChem CID148704410
Molecular FormulaC26H33F2N5O3S
Molecular Weight533.65 g/mol
Exact Mass533.23
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H33F2N5O3S/c1-3-37(35,36)19-4-5-20(21(17-19)32-12-8-25(6-7-25)9-13-32)23(34)30-22-16-18(2)29-24(31-22)33-14-10-26(27,28)11-15-33/h4-5,16-17H,3,6-15H2,1-2H3,(H,29,30,31,34)
InChIKeyNVZLJMVXSXLDMO-UHFFFAOYSA-N
XLogP4.45
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
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-ethylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethylsulfonylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-ethylsulfonylbenzamide (CID 148704410) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-ethylsulfonylbenzamide.
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-ethylsulfonylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.
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-ethylsulfonylbenzamide?
The InChIKey is NVZLJMVXSXLDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3S/c1-3-37(35,36)19-4-5-20(21(17-19)32-12-8-25(6-7-25)9-13-32)23(34)30-22-16-18(2)29-24(31-22)33-14-10-26(27,28)11-15-33/h4-5,16-17H,3,6-15H2,1-2H3,(H,29,30,31,34).
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-ethylsulfonylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-ethylsulfonylbenzamide has a molecular weight of 533.65 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 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-ethylsulfonylbenzamide is sourced from PubChem (CID 148704410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).