5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

C24H22ClIN4O3 — CID 70270658

About 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (PubChem CID 70270658) has the molecular formula C24H22ClIN4O3 and a molecular weight of 576.82 g/mol. Its IUPAC name is 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• PubChem CID: 70270658
• Molecular Formula: C24H22ClIN4O3
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.04
• IUPAC Name: 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• SMILES: COc1cc(Nc2cc(Cl)cn([C@@H](CO)c3cccc(I)c3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H22ClIN4O3/c1-15-11-29(14-27-15)21-7-6-19(10-23(21)33-2)28-20-9-17(25)12-30(24(20)32)22(13-31)16-4-3-5-18(26)8-16/h3-12,14,22,28,31H,13H2,1-2H3/t22-/m0/s1
• InChIKey: GSSUCRWFIKKQAZ-QFIPXVFZSA-N
• XLogP: 4.93
• TPSA: 81.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The IUPAC name of 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (CID 70270658) is 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

What is the SMILES notation for 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The canonical SMILES for 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is COc1cc(Nc2cc(Cl)cn([C@@H](CO)c3cccc(I)c3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The InChIKey is GSSUCRWFIKKQAZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClIN4O3/c1-15-11-29(14-27-15)21-7-6-19(10-23(21)33-2)28-20-9-17(25)12-30(24(20)32)22(13-31)16-4-3-5-18(26)8-16/h3-12,14,22,28,31H,13H2,1-2H3/t22-/m0/s1.

What are the key properties of 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one has a molecular weight of 576.82 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is sourced from PubChem (CID 70270658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).