2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C20H23F2IN2O4 — CID 118624272

About 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate

2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 118624272) has the molecular formula C20H23F2IN2O4 and a molecular weight of 520.31 g/mol. Its IUPAC name is 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
• PubChem CID: 118624272
• Molecular Formula: C20H23F2IN2O4
• Molecular Weight: 520.31 g/mol
• Exact Mass: 520.07
• IUPAC Name: 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
• SMILES: CC(C)COC(=O)C1=C(O)[C@@]2(C)CCCN2N(Cc2c(F)cc(I)cc2F)C1=O
• InChI: InChI=1S/C20H23F2IN2O4/c1-11(2)10-29-19(28)16-17(26)20(3)5-4-6-25(20)24(18(16)27)9-13-14(21)7-12(23)8-15(13)22/h7-8,11,26H,4-6,9-10H2,1-3H3/t20-/m1/s1
• InChIKey: CHSDQOGOMSSABK-HXUWFJFHSA-N
• XLogP: 3.69
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.31
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

The IUPAC name of 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 118624272) is 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

What is the SMILES notation for 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CC(C)COC(=O)C1=C(O)[C@@]2(C)CCCN2N(Cc2c(F)cc(I)cc2F)C1=O.

What is the InChIKey of 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

The InChIKey is CHSDQOGOMSSABK-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23F2IN2O4/c1-11(2)10-29-19(28)16-17(26)20(3)5-4-6-25(20)24(18(16)27)9-13-14(21)7-12(23)8-15(13)22/h7-8,11,26H,4-6,9-10H2,1-3H3/t20-/m1/s1.

What are the key properties of 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 520.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4aR)-1-[(2,6-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 118624272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).