2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone

C52H50ClF2IN6O9S2 — CID 162035585

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone (PubChem CID 162035585) has the molecular formula C52H50ClF2IN6O9S2 and a molecular weight of 1167.49 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone
• PubChem CID: 162035585
• Molecular Formula: C52H50ClF2IN6O9S2
• Molecular Weight: 1167.49 g/mol
• Exact Mass: 1166.18
• IUPAC Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(Cl)n2)c1.Cc1cc(I)cc(C)c1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)CS(=O)(=O)c1cccc(N)n1
• InChI: InChI=1S/C30H29FIN3O5S.C22H21ClFN3O4S/c1-17(2)15-39-23-13-20(12-21(31)14-23)25-9-8-24(26(36)16-41(37,38)28-7-5-6-27(33)35-28)30(34-25)40-29-18(3)10-22(32)11-19(29)4;1-13(2)11-31-16-9-14(8-15(24)10-16)18-7-6-17(22(23)26-18)19(28)12-32(29,30)21-5-3-4-20(25)27-21/h5-14,17H,15-16H2,1-4H3,(H2,33,35);3-10,13H,11-12H2,1-2H3,(H2,25,27)
• InChIKey: YWPHNHFYSNZUNY-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 233.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.49
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone?

The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone (CID 162035585) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone?

The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone is CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(Cl)n2)c1.Cc1cc(I)cc(C)c1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)CS(=O)(=O)c1cccc(N)n1.

What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone?

The InChIKey is YWPHNHFYSNZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FIN3O5S.C22H21ClFN3O4S/c1-17(2)15-39-23-13-20(12-21(31)14-23)25-9-8-24(26(36)16-41(37,38)28-7-5-6-27(33)35-28)30(34-25)40-29-18(3)10-22(32)11-19(29)4;1-13(2)11-31-16-9-14(8-15(24)10-16)18-7-6-17(22(23)26-18)19(28)12-32(29,30)21-5-3-4-20(25)27-21/h5-14,17H,15-16H2,1-4H3,(H2,33,35);3-10,13H,11-12H2,1-2H3,(H2,25,27).

What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone?

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone has a molecular weight of 1167.49 g/mol, XLogP of 10.78, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]ethanone;2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-iodo-2,6-dimethylphenoxy)-3-pyridinyl]ethanone is sourced from PubChem (CID 162035585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).