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

C29H21BrF8N4O3 — CID 118637014

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

(4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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 118637014) has the molecular formula C29H21BrF8N4O3 and a molecular weight of 705.40 g/mol. Its IUPAC name is (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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: (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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: 118637014
• Molecular Formula: C29H21BrF8N4O3
• Molecular Weight: 705.40 g/mol
• Exact Mass: 704.07
• IUPAC Name: (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1Br)=C2O
• InChI: InChI=1S/C29H21BrF8N4O3/c1-27-10-3-11-42(27)41(13-14-4-2-5-18(31)22(14)32)26(45)21(23(27)43)25(44)39-19-8-6-15(28(33,34)35)12-17(19)16-7-9-20(29(36,37)38)40-24(16)30/h2,4-9,12,43H,3,10-11,13H2,1H3,(H,39,44)/t27-/m1/s1
• InChIKey: UYKSAGPQEPMXAX-HHHXNRCGSA-N
• XLogP: 7.39
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.40
LogP ≤ 5	7.39
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 (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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 (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118637014) is (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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 (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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 (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1Br)=C2O.

What is the InChIKey of (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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 UYKSAGPQEPMXAX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H21BrF8N4O3/c1-27-10-3-11-42(27)41(13-14-4-2-5-18(31)22(14)32)26(45)21(23(27)43)25(44)39-19-8-6-15(28(33,34)35)12-17(19)16-7-9-20(29(36,37)38)40-24(16)30/h2,4-9,12,43H,3,10-11,13H2,1H3,(H,39,44)/t27-/m1/s1.

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

(4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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 705.40 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)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 118637014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).