4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide

C26H34FN5O4S — CID 170179340

About 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide

4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide (PubChem CID 170179340) has the molecular formula C26H34FN5O4S and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide
• PubChem CID: 170179340
• Molecular Formula: C26H34FN5O4S
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.23
• IUPAC Name: 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(OCF)c(N2CCOCC2)c1)c1cnc(NSCCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C26H34FN5O4S/c27-18-36-23-2-1-19(15-22(23)32-9-12-35-13-10-32)29-25(34)20-17-28-24(30-37-14-11-33)16-21(20)31-7-5-26(3-4-26)6-8-31/h1-2,15-17,33H,3-14,18H2,(H,28,30)(H,29,34)
• InChIKey: AUNKYKTYOIWVNK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 99.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.91
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide?

The IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide (CID 170179340) is 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide.

What is the SMILES notation for 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide?

The canonical SMILES for 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide is O=C(Nc1ccc(OCF)c(N2CCOCC2)c1)c1cnc(NSCCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide?

The InChIKey is AUNKYKTYOIWVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4S/c27-18-36-23-2-1-19(15-22(23)32-9-12-35-13-10-32)29-25(34)20-17-28-24(30-37-14-11-33)16-21(20)31-7-5-26(3-4-26)6-8-31/h1-2,15-17,33H,3-14,18H2,(H,28,30)(H,29,34).

What are the key properties of 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide?

4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide is sourced from PubChem (CID 170179340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).