N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide

C22H19ClFIN2O4 — CID 90062125

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide (PubChem CID 90062125) has the molecular formula C22H19ClFIN2O4 and a molecular weight of 556.76 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide
• PubChem CID: 90062125
• Molecular Formula: C22H19ClFIN2O4
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.01
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1I
• InChI: InChI=1S/C22H19ClFIN2O4/c1-30-19-8-7-17(27-21(19)12-3-5-15(24)14(23)9-12)18(28)11-26-22(29)13-4-6-16(25)20(10-13)31-2/h3-10,18,28H,11H2,1-2H3,(H,26,29)
• InChIKey: MODJWOGWQIANOI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide?

The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide (CID 90062125) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide.

What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide?

The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide is COc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1I.

What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide?

The InChIKey is MODJWOGWQIANOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFIN2O4/c1-30-19-8-7-17(27-21(19)12-3-5-15(24)14(23)9-12)18(28)11-26-22(29)13-4-6-16(25)20(10-13)31-2/h3-10,18,28H,11H2,1-2H3,(H,26,29).

What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide?

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide has a molecular weight of 556.76 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide is sourced from PubChem (CID 90062125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).