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

C26H33F3N6OS — CID 171825023

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide (PubChem CID 171825023) has the molecular formula C26H33F3N6OS and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide
• PubChem CID: 171825023
• Molecular Formula: C26H33F3N6OS
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide
• SMILES: CCSNc1cc(F)c(C(=O)Nc2nc(C)cc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C26H33F3N6OS/c1-3-37-33-18-15-19(27)22(20(16-18)34-10-6-25(4-5-25)7-11-34)23(36)32-24-30-17(2)14-21(31-24)35-12-8-26(28,29)9-13-35/h14-16,33H,3-13H2,1-2H3,(H,30,31,32,36)
• InChIKey: BDKUUMVOMLUYRX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide (CID 171825023) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide is CCSNc1cc(F)c(C(=O)Nc2nc(C)cc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide?

The InChIKey is BDKUUMVOMLUYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6OS/c1-3-37-33-18-15-19(27)22(20(16-18)34-10-6-25(4-5-25)7-11-34)23(36)32-24-30-17(2)14-21(31-24)35-12-8-26(28,29)9-13-35/h14-16,33H,3-13H2,1-2H3,(H,30,31,32,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide has a molecular weight of 534.65 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 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-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide is sourced from PubChem (CID 171825023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).