2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide

C₂₉H₃₈N₄O₄S — CID 155781249

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide (PubChem CID 155781249) has the molecular formula C₂₉H₃₈N₄O₄S and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide
• PubChem CID: 155781249
• Molecular Formula: C₂₉H₃₈N₄O₄S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide
• SMILES: O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCC2(O)CCC2)nc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C29H38N4O4S/c34-27(31-21-5-3-8-23(19-21)38(36,37)22-6-1-2-7-22)24-9-10-25(30-20-29(35)11-4-12-29)32-26(24)33-17-15-28(13-14-28)16-18-33/h3,5,8-10,19,22,35H,1-2,4,6-7,11-18,20H2,(H,30,32)(H,31,34)
• InChIKey: VAXSTRBEBOXIHN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide (CID 155781249) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCC2(O)CCC2)nc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide?

The InChIKey is VAXSTRBEBOXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S/c34-27(31-21-5-3-8-23(19-21)38(36,37)22-6-1-2-7-22)24-9-10-25(30-20-29(35)11-4-12-29)32-26(24)33-17-15-28(13-14-28)16-18-33/h3,5,8-10,19,22,35H,1-2,4,6-7,11-18,20H2,(H,30,32)(H,31,34).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide has a molecular weight of 538.71 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 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-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 155781249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155781249 — identifiers, structure, computed properties (public domain)

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