2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one

C27H25Cl2F2N3O4S — CID 178026262

About 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one

2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one (PubChem CID 178026262) has the molecular formula C27H25Cl2F2N3O4S and a molecular weight of 596.48 g/mol. Its IUPAC name is 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one.

Molecular Properties

• Compound Name: 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one
• PubChem CID: 178026262
• Molecular Formula: C27H25Cl2F2N3O4S
• Molecular Weight: 596.48 g/mol
• Exact Mass: 595.09
• IUPAC Name: 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one
• SMILES: COc1ccc(CN(Sc2c(Cl)cc(N3CC4(CC(=O)CCO4)C3)c(Cl)c2F)c2cccc(F)n2)c(OC)c1
• InChI: InChI=1S/C27H25Cl2F2N3O4S/c1-36-18-7-6-16(21(10-18)37-2)13-34(23-5-3-4-22(30)32-23)39-26-19(28)11-20(24(29)25(26)31)33-14-27(15-33)12-17(35)8-9-38-27/h3-7,10-11H,8-9,12-15H2,1-2H3
• InChIKey: JMGYKAIFKYNKPD-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 64.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one?

The IUPAC name of 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one (CID 178026262) is 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one.

What is the SMILES notation for 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one?

The canonical SMILES for 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one is COc1ccc(CN(Sc2c(Cl)cc(N3CC4(CC(=O)CCO4)C3)c(Cl)c2F)c2cccc(F)n2)c(OC)c1.

What is the InChIKey of 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one?

The InChIKey is JMGYKAIFKYNKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F2N3O4S/c1-36-18-7-6-16(21(10-18)37-2)13-34(23-5-3-4-22(30)32-23)39-26-19(28)11-20(24(29)25(26)31)33-14-27(15-33)12-17(35)8-9-38-27/h3-7,10-11H,8-9,12-15H2,1-2H3.

What are the key properties of 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one?

2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one has a molecular weight of 596.48 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one is sourced from PubChem (CID 178026262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).