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

C22H19BrF3N3O3 — CID 118642336

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

(4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118642336) has the molecular formula C22H19BrF3N3O3 and a molecular weight of 510.31 g/mol. Its IUPAC name is (4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: (4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 118642336
• Molecular Formula: C22H19BrF3N3O3
• Molecular Weight: 510.31 g/mol
• Exact Mass: 509.06
• IUPAC Name: (4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@]12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)Nc1ccc(Br)cc1F)=C2O
• InChI: InChI=1S/C22H19BrF3N3O3/c1-22-8-3-9-29(22)28(11-12-4-2-5-14(24)18(12)26)21(32)17(19(22)30)20(31)27-16-7-6-13(23)10-15(16)25/h2,4-7,10,30H,3,8-9,11H2,1H3,(H,27,31)/t22-/m1/s1
• InChIKey: LRRMCZPVZNDGMX-JOCHJYFZSA-N
• XLogP: 4.43
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.31
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118642336) is (4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for (4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@]12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)Nc1ccc(Br)cc1F)=C2O.

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

The InChIKey is LRRMCZPVZNDGMX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19BrF3N3O3/c1-22-8-3-9-29(22)28(11-12-4-2-5-14(24)18(12)26)21(32)17(19(22)30)20(31)27-16-7-6-13(23)10-15(16)25/h2,4-7,10,30H,3,8-9,11H2,1H3,(H,27,31)/t22-/m1/s1.

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

(4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 510.31 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-N-(4-bromo-2-fluorophenyl)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118642336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).