N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide

C26H32F2N6O4S — CID 170178892

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide (PubChem CID 170178892) has the molecular formula C26H32F2N6O4S and a molecular weight of 562.64 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide
• PubChem CID: 170178892
• Molecular Formula: C26H32F2N6O4S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(NSCCO)cc1N1CCC2(CC1)CC2)c1ccc([N+](=O)[O-])c(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C26H32F2N6O4S/c27-26(28)9-13-33(14-10-26)23-21(34(37)38)4-3-20(29-23)24(36)30-19-2-1-18(31-39-16-15-35)17-22(19)32-11-7-25(5-6-25)8-12-32/h1-4,17,31,35H,5-16H2,(H,30,36)
• InChIKey: QNKTWTHSAGNVER-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 123.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide (CID 170178892) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide is O=C(Nc1ccc(NSCCO)cc1N1CCC2(CC1)CC2)c1ccc([N+](=O)[O-])c(N2CCC(F)(F)CC2)n1.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide?

The InChIKey is QNKTWTHSAGNVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O4S/c27-26(28)9-13-33(14-10-26)23-21(34(37)38)4-3-20(29-23)24(36)30-19-2-1-18(31-39-16-15-35)17-22(19)32-11-7-25(5-6-25)8-12-32/h1-4,17,31,35H,5-16H2,(H,30,36).

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide has a molecular weight of 562.64 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 170178892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).