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

C24H22ClIN4O2 — CID 70269836

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

5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (PubChem CID 70269836) has the molecular formula C24H22ClIN4O2 and a molecular weight of 560.82 g/mol. Its IUPAC name is 5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• PubChem CID: 70269836
• Molecular Formula: C24H22ClIN4O2
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.05
• IUPAC Name: 5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• SMILES: COc1cc(Nc2cc(Cl)cn([C@@H](C)c3ccc(I)cc3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H22ClIN4O2/c1-15-12-29(14-27-15)22-9-8-20(11-23(22)32-3)28-21-10-18(25)13-30(24(21)31)16(2)17-4-6-19(26)7-5-17/h4-14,16,28H,1-3H3/t16-/m0/s1
• InChIKey: BKCGMORALMLOMQ-INIZCTEOSA-N
• XLogP: 5.96
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (CID 70269836) is 5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

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

The canonical SMILES for 5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is COc1cc(Nc2cc(Cl)cn([C@@H](C)c3ccc(I)cc3)c2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is BKCGMORALMLOMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22ClIN4O2/c1-15-12-29(14-27-15)22-9-8-20(11-23(22)32-3)28-21-10-18(25)13-30(24(21)31)16(2)17-4-6-19(26)7-5-17/h4-14,16,28H,1-3H3/t16-/m0/s1.

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

5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one has a molecular weight of 560.82 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is sourced from PubChem (CID 70269836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).