7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid

C27H36F2N2O6 — CID 118624316

About 7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid

7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid (PubChem CID 118624316) has the molecular formula C27H36F2N2O6 and a molecular weight of 522.59 g/mol. Its IUPAC name is 7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid
• PubChem CID: 118624316
• Molecular Formula: C27H36F2N2O6
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.25
• IUPAC Name: 7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid
• SMILES: CC(C)COC(=O)C1=C(O)C2(C)CCCN2N(Cc2ccc(CCCCCCC(=O)O)c(F)c2F)C1=O
• InChI: InChI=1S/C27H36F2N2O6/c1-17(2)16-37-26(36)21-24(34)27(3)13-8-14-31(27)30(25(21)35)15-19-12-11-18(22(28)23(19)29)9-6-4-5-7-10-20(32)33/h11-12,17,34H,4-10,13-16H2,1-3H3,(H,32,33)
• InChIKey: MUKKUBGSMCSEDU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid (CID 118624316) is 7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid.

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

The canonical SMILES for 7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid is CC(C)COC(=O)C1=C(O)C2(C)CCCN2N(Cc2ccc(CCCCCCC(=O)O)c(F)c2F)C1=O.

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

The InChIKey is MUKKUBGSMCSEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O6/c1-17(2)16-37-26(36)21-24(34)27(3)13-8-14-31(27)30(25(21)35)15-19-12-11-18(22(28)23(19)29)9-6-4-5-7-10-20(32)33/h11-12,17,34H,4-10,13-16H2,1-3H3,(H,32,33).

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

7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid has a molecular weight of 522.59 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid is sourced from PubChem (CID 118624316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).