2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C26H32F2N6O4S — CID 171484615

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 171484615) has the molecular formula C26H32F2N6O4S and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 171484615
• Molecular Formula: C26H32F2N6O4S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(=C(F)F)C2)n1
• InChI: InChI=1S/C26H32F2N6O4S/c1-17-14-22(31-25(29-17)34-9-4-18(16-34)23(27)28)30-24(36)20-3-2-19(32-39(37,38)13-12-35)15-21(20)33-10-7-26(5-6-26)8-11-33/h2-3,14-15,32,35H,4-13,16H2,1H3,(H,29,30,31,36)
• InChIKey: ZCCHZYGWIKSEBW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 171484615) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(=C(F)F)C2)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is ZCCHZYGWIKSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O4S/c1-17-14-22(31-25(29-17)34-9-4-18(16-34)23(27)28)30-24(36)20-3-2-19(32-39(37,38)13-12-35)15-21(20)33-10-7-26(5-6-26)8-11-33/h2-3,14-15,32,35H,4-13,16H2,1H3,(H,29,30,31,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 562.64 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 171484615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).