2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide

C34H42F2N6O5S — CID 146774586

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)C(CO)COCc3ccccc3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C34H42F2N6O5S/c1-24-19-30(39-32(37-24)42-17-13-34(35,36)14-18-42)38-31(44)28-8-7-26(20-29(28)41-15-11-33(9-10-33)12-16-41)40-48(45,46)27(21-43)23-47-22-25-5-3-2-4-6-25/h2-8,19-20,27,40,43H,9-18,21-23H2,1H3,(H,37,38,39,44)
InChIKeyRSLZEUGDXYOCHE-UHFFFAOYSA-N
MW684.81 g/mol
LogP4.97
Rot. Bonds12

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide (PubChem CID 146774586) has the molecular formula C34H42F2N6O5S and a molecular weight of 684.81 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-hydroxy-3-phenylmethoxypropan-2-yl)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-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide
PubChem CID146774586
Molecular FormulaC34H42F2N6O5S
Molecular Weight684.81 g/mol
Exact Mass684.29
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)C(CO)COCc3ccccc3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C34H42F2N6O5S/c1-24-19-30(39-32(37-24)42-17-13-34(35,36)14-18-42)38-31(44)28-8-7-26(20-29(28)41-15-11-33(9-10-33)12-16-41)40-48(45,46)27(21-43)23-47-22-25-5-3-2-4-6-25/h2-8,19-20,27,40,43H,9-18,21-23H2,1H3,(H,37,38,39,44)
InChIKeyRSLZEUGDXYOCHE-UHFFFAOYSA-N
XLogP4.97
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.81
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide 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-[(1-hydroxy-3-phenylmethoxypropan-2-yl)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-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide (CID 146774586) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)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-hydroxy-3-phenylmethoxypropan-2-yl)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-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(CO)COCc3ccccc3)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-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide?
The InChIKey is RSLZEUGDXYOCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N6O5S/c1-24-19-30(39-32(37-24)42-17-13-34(35,36)14-18-42)38-31(44)28-8-7-26(20-29(28)41-15-11-33(9-10-33)12-16-41)40-48(45,46)27(21-43)23-47-22-25-5-3-2-4-6-25/h2-8,19-20,27,40,43H,9-18,21-23H2,1H3,(H,37,38,39,44).
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-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide has a molecular weight of 684.81 g/mol, XLogP of 4.97, 12 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]-4-[(1-hydroxy-3-phenylmethoxypropan-2-yl)sulfonylamino]benzamide is sourced from PubChem (CID 146774586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).