1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C24H24BrF2N3O2 — CID 90433953

About 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 90433953) has the molecular formula C24H24BrF2N3O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 90433953
• Molecular Formula: C24H24BrF2N3O2
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.10
• IUPAC Name: 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2F)C(=O)N(Cc2cccc(F)c2Br)N2CCCC12C
• InChI: InChI=1S/C24H24BrF2N3O2/c1-14-7-4-10-18(21(14)27)28-22(31)19-15(2)24(3)11-6-12-30(24)29(23(19)32)13-16-8-5-9-17(26)20(16)25/h4-5,7-10H,6,11-13H2,1-3H3,(H,28,31)
• InChIKey: CXHUFAKBSDOTQL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 90433953) is 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2F)C(=O)N(Cc2cccc(F)c2Br)N2CCCC12C.

What is the InChIKey of 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is CXHUFAKBSDOTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF2N3O2/c1-14-7-4-10-18(21(14)27)28-22(31)19-15(2)24(3)11-6-12-30(24)29(23(19)32)13-16-8-5-9-17(26)20(16)25/h4-5,7-10H,6,11-13H2,1-3H3,(H,28,31).

What are the key properties of 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 504.38 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromo-3-fluorophenyl)methyl]-N-(2-fluoro-3-methylphenyl)-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 90433953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).