methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate

C31H24F8N4O5 — CID 118624426

About methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate

methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate (PubChem CID 118624426) has the molecular formula C31H24F8N4O5 and a molecular weight of 684.54 g/mol. Its IUPAC name is methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate
• PubChem CID: 118624426
• Molecular Formula: C31H24F8N4O5
• Molecular Weight: 684.54 g/mol
• Exact Mass: 684.16
• IUPAC Name: methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1cc(F)c(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3ccc(C(F)(F)F)nc3)=C(O)C3(C)CCCN23)c(F)c1
• InChI: InChI=1S/C31H24F8N4O5/c1-29-8-3-9-43(29)42(14-19-20(32)10-16(11-21(19)33)28(47)48-2)27(46)24(25(29)44)26(45)41-22-6-5-17(30(34,35)36)12-18(22)15-4-7-23(40-13-15)31(37,38)39/h4-7,10-13,44H,3,8-9,14H2,1-2H3,(H,41,45)
• InChIKey: OVKJOKZYVYLDLA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.54
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate?

The IUPAC name of methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate (CID 118624426) is methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate is COC(=O)c1cc(F)c(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3ccc(C(F)(F)F)nc3)=C(O)C3(C)CCCN23)c(F)c1.

What is the InChIKey of methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate?

The InChIKey is OVKJOKZYVYLDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F8N4O5/c1-29-8-3-9-43(29)42(14-19-20(32)10-16(11-21(19)33)28(47)48-2)27(46)24(25(29)44)26(45)41-22-6-5-17(30(34,35)36)12-18(22)15-4-7-23(40-13-15)31(37,38)39/h4-7,10-13,44H,3,8-9,14H2,1-2H3,(H,41,45).

What are the key properties of methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate?

methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate has a molecular weight of 684.54 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,5-difluoro-4-[[4-hydroxy-4a-methyl-2-oxo-3-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118624426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).