2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

C22H22BrIN4O5 — CID 99663360

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 99663360) has the molecular formula C22H22BrIN4O5 and a molecular weight of 629.25 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
• PubChem CID: 99663360
• Molecular Formula: C22H22BrIN4O5
• Molecular Weight: 629.25 g/mol
• Exact Mass: 627.98
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
• SMILES: C=CCOc1c(I)cc(/C=N\NC(=O)COc2nc(C)c(Br)c(COC)c2C#N)cc1OC
• InChI: InChI=1S/C22H22BrIN4O5/c1-5-6-32-21-17(24)7-14(8-18(21)31-4)10-26-28-19(29)12-33-22-15(9-25)16(11-30-3)20(23)13(2)27-22/h5,7-8,10H,1,6,11-12H2,2-4H3,(H,28,29)/b26-10-
• InChIKey: KTHJBANHDGZHCW-KALUYTGESA-N
• XLogP: 3.88
• TPSA: 115.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.25
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 99663360) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1c(I)cc(/C=N\NC(=O)COc2nc(C)c(Br)c(COC)c2C#N)cc1OC.

What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?

The InChIKey is KTHJBANHDGZHCW-KALUYTGESA-N. The full InChI is InChI=1S/C22H22BrIN4O5/c1-5-6-32-21-17(24)7-14(8-18(21)31-4)10-26-28-19(29)12-33-22-15(9-25)16(11-30-3)20(23)13(2)27-22/h5,7-8,10H,1,6,11-12H2,2-4H3,(H,28,29)/b26-10-.

What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 629.25 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 99663360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).