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

C27H22BrClF2N4O3 — CID 118624254

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

N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118624254) has the molecular formula C27H22BrClF2N4O3 and a molecular weight of 603.85 g/mol. Its IUPAC name is N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-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: N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 118624254
• Molecular Formula: C27H22BrClF2N4O3
• Molecular Weight: 603.85 g/mol
• Exact Mass: 602.05
• IUPAC Name: N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)Nc1ccc(Br)cc1-c1ccc(Cl)nc1)=C2O
• InChI: InChI=1S/C27H22BrClF2N4O3/c1-27-10-3-11-35(27)34(14-16-4-2-5-19(30)23(16)31)26(38)22(24(27)36)25(37)33-20-8-7-17(28)12-18(20)15-6-9-21(29)32-13-15/h2,4-9,12-13,36H,3,10-11,14H2,1H3,(H,33,37)
• InChIKey: GLXPLVQHZQKZES-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-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 N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118624254) is N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-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 N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-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 N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is CC12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)Nc1ccc(Br)cc1-c1ccc(Cl)nc1)=C2O.

What is the InChIKey of N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-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 GLXPLVQHZQKZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClF2N4O3/c1-27-10-3-11-35(27)34(14-16-4-2-5-19(30)23(16)31)26(38)22(24(27)36)25(37)33-20-8-7-17(28)12-18(20)15-6-9-21(29)32-13-15/h2,4-9,12-13,36H,3,10-11,14H2,1H3,(H,33,37).

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

N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-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 603.85 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-2-(6-chloro-3-pyridinyl)phenyl]-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 118624254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).