2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C25H23BrF3N5O3 — CID 126010798

About 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126010798) has the molecular formula C25H23BrF3N5O3 and a molecular weight of 578.39 g/mol. Its IUPAC name is 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126010798
• Molecular Formula: C25H23BrF3N5O3
• Molecular Weight: 578.39 g/mol
• Exact Mass: 577.09
• IUPAC Name: 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)n(CC(=O)N/N=C\c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(=O)c1C#N
• InChI: InChI=1S/C25H23BrF3N5O3/c1-14-8-17(15(2)34(14)19-7-5-6-18(9-19)25(27,28)29)11-31-32-22(35)12-33-16(3)23(26)21(13-37-4)20(10-30)24(33)36/h5-9,11H,12-13H2,1-4H3,(H,32,35)/b31-11-
• InChIKey: OOPYAWXGGLPOOM-VWDPFFEDSA-N
• XLogP: 4.51
• TPSA: 101.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	4.51
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 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 126010798) is 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is COCc1c(Br)c(C)n(CC(=O)N/N=C\c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(=O)c1C#N.

What is the InChIKey of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is OOPYAWXGGLPOOM-VWDPFFEDSA-N. The full InChI is InChI=1S/C25H23BrF3N5O3/c1-14-8-17(15(2)34(14)19-7-5-6-18(9-19)25(27,28)29)11-31-32-22(35)12-33-16(3)23(26)21(13-37-4)20(10-30)24(33)36/h5-9,11H,12-13H2,1-4H3,(H,32,35)/b31-11-.

What are the key properties of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 578.39 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126010798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).