N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide

C26H35FN6O3S — CID 170178545

About N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide (PubChem CID 170178545) has the molecular formula C26H35FN6O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
• PubChem CID: 170178545
• Molecular Formula: C26H35FN6O3S
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.25
• IUPAC Name: N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
• SMILES: COc1ccc(C(=O)Nc2cnc(NSCCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)CC1
• InChI: InChI=1S/C26H35FN6O3S/c1-36-22-3-2-19(29-24(22)33-10-4-18(27)5-11-33)25(35)30-20-17-28-23(31-37-15-14-34)16-21(20)32-12-8-26(6-7-26)9-13-32/h2-3,16-18,34H,4-15H2,1H3,(H,28,31)(H,30,35)
• InChIKey: OYXSDHWZKURYNL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.11
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 N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?

The IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide (CID 170178545) is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2cnc(NSCCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)CC1.

What is the InChIKey of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?

The InChIKey is OYXSDHWZKURYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3S/c1-36-22-3-2-19(29-24(22)33-10-4-18(27)5-11-33)25(35)30-20-17-28-23(31-37-15-14-34)16-21(20)32-12-8-26(6-7-26)9-13-32/h2-3,16-18,34H,4-15H2,1H3,(H,28,31)(H,30,35).

What are the key properties of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 170178545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).