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

C26H35F2N3O6 — CID 118624665

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

2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 118624665) has the molecular formula C26H35F2N3O6 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
• PubChem CID: 118624665
• Molecular Formula: C26H35F2N3O6
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.25
• IUPAC Name: 2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]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)C2(C)CCCN2N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C1=O
• InChI: InChI=1S/C26H35F2N3O6/c1-17(2)16-37-25(34)20-23(32)26(3)7-4-8-31(26)30(24(20)33)15-18-5-6-19(22(28)21(18)27)36-14-11-29-9-12-35-13-10-29/h5-6,17,32H,4,7-16H2,1-3H3
• InChIKey: UTHMIJVIMCQSKX-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 118624665) is 2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]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 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for 2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]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)C2(C)CCCN2N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C1=O.

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

The InChIKey is UTHMIJVIMCQSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O6/c1-17(2)16-37-25(34)20-23(32)26(3)7-4-8-31(26)30(24(20)33)15-18-5-6-19(22(28)21(18)27)36-14-11-29-9-12-35-13-10-29/h5-6,17,32H,4,7-16H2,1-3H3.

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

2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 523.58 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 118624665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).