2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

C27H36FN5O4S — CID 170178616

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (PubChem CID 170178616) has the molecular formula C27H36FN5O4S and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
• PubChem CID: 170178616
• Molecular Formula: C27H36FN5O4S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
• SMILES: C[C@H]1CN(c2nc(NC(=O)c3ccc(SNCCO)cc3N3CCC4(CC3)CC4)ccc2OCF)CCO1
• InChI: InChI=1S/C27H36FN5O4S/c1-19-17-33(13-15-36-19)25-23(37-18-28)4-5-24(30-25)31-26(35)21-3-2-20(38-29-10-14-34)16-22(21)32-11-8-27(6-7-27)9-12-32/h2-5,16,19,29,34H,6-15,17-18H2,1H3,(H,30,31,35)/t19-/m0/s1
• InChIKey: YOIBEPKIXFHBND-IBGZPJMESA-N
• XLogP: 3.83
• TPSA: 99.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.83
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 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (CID 170178616) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is C[C@H]1CN(c2nc(NC(=O)c3ccc(SNCCO)cc3N3CCC4(CC3)CC4)ccc2OCF)CCO1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The InChIKey is YOIBEPKIXFHBND-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36FN5O4S/c1-19-17-33(13-15-36-19)25-23(37-18-28)4-5-24(30-25)31-26(35)21-3-2-20(38-29-10-14-34)16-22(21)32-11-8-27(6-7-27)9-12-32/h2-5,16,19,29,34H,6-15,17-18H2,1H3,(H,30,31,35)/t19-/m0/s1.

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide has a molecular weight of 545.68 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is sourced from PubChem (CID 170178616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).