N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide

C24H24BrN5O3 — CID 126009612

About N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide

N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (PubChem CID 126009612) has the molecular formula C24H24BrN5O3 and a molecular weight of 510.39 g/mol. Its IUPAC name is N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
• PubChem CID: 126009612
• Molecular Formula: C24H24BrN5O3
• Molecular Weight: 510.39 g/mol
• Exact Mass: 509.11
• IUPAC Name: N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
• SMILES: COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3ccccc3Br)c2C)c1C#N
• InChI: InChI=1S/C24H24BrN5O3/c1-15-9-19(13-32-4)20(11-26)24(28-15)33-14-23(31)29-27-12-18-10-16(2)30(17(18)3)22-8-6-5-7-21(22)25/h5-10,12H,13-14H2,1-4H3,(H,29,31)/b27-12+
• InChIKey: XZWSGEYRXQWNMK-KKMKTNMSSA-N
• XLogP: 4.11
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?

The IUPAC name of N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (CID 126009612) is N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.

What is the SMILES notation for N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?

The canonical SMILES for N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3ccccc3Br)c2C)c1C#N.

What is the InChIKey of N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?

The InChIKey is XZWSGEYRXQWNMK-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H24BrN5O3/c1-15-9-19(13-32-4)20(11-26)24(28-15)33-14-23(31)29-27-12-18-10-16(2)30(17(18)3)22-8-6-5-7-21(22)25/h5-10,12H,13-14H2,1-4H3,(H,29,31)/b27-12+.

What are the key properties of N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?

N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide has a molecular weight of 510.39 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is sourced from PubChem (CID 126009612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).