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

C28H23BrF7N5O3 — CID 162543726

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

1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162543726) has the molecular formula C28H23BrF7N5O3 and a molecular weight of 690.41 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 162543726
• Molecular Formula: C28H23BrF7N5O3
• Molecular Weight: 690.41 g/mol
• Exact Mass: 689.09
• IUPAC Name: 1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC12CCCN1N(Cc1ccc(F)c(Br)c1)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1C1C=C(C(F)(F)F)NC=N1)=C2O
• InChI: InChI=1S/C28H23BrF7N5O3/c1-26-7-2-8-41(26)40(12-14-3-5-18(30)17(29)9-14)25(44)22(23(26)42)24(43)39-19-6-4-15(27(31,32)33)10-16(19)20-11-21(28(34,35)36)38-13-37-20/h3-6,9-11,13,20,42H,2,7-8,12H2,1H3,(H,37,38)(H,39,43)
• InChIKey: OWRADCNDRPYOGT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.41
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 162543726) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is CC12CCCN1N(Cc1ccc(F)c(Br)c1)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1C1C=C(C(F)(F)F)NC=N1)=C2O.

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

The InChIKey is OWRADCNDRPYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF7N5O3/c1-26-7-2-8-41(26)40(12-14-3-5-18(30)17(29)9-14)25(44)22(23(26)42)24(43)39-19-6-4-15(27(31,32)33)10-16(19)20-11-21(28(34,35)36)38-13-37-20/h3-6,9-11,13,20,42H,2,7-8,12H2,1H3,(H,37,38)(H,39,43).

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

1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 690.41 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-1,4-dihydropyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162543726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).