tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium

C33H36F5N7O7S — CID 175903467

About tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium

tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium (PubChem CID 175903467) has the molecular formula C33H36F5N7O7S and a molecular weight of 769.75 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium
• PubChem CID: 175903467
• Molecular Formula: C33H36F5N7O7S
• Molecular Weight: 769.75 g/mol
• Exact Mass: 769.23
• IUPAC Name: tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium
• SMILES: COC[C@@H](c1cnn2cc([C@@H](N[S+]([O-])C(C)(C)C)[C@H](CC3(C(F)(F)F)CC3)C(=O)ON3C(=O)c4ccccc4C3=O)nc2c1)N1CC(F)(F)CNC1=O
• InChI: InChI=1S/C33H36F5N7O7S/c1-30(2,3)53(50)42-25(22-14-44-24(41-22)11-18(13-40-44)23(15-51-4)43-17-32(34,35)16-39-29(43)49)21(12-31(9-10-31)33(36,37)38)28(48)52-45-26(46)19-7-5-6-8-20(19)27(45)47/h5-8,11,13-14,21,23,25,42H,9-10,12,15-17H2,1-4H3,(H,39,49)/t21-,23-,25-,53?/m0/s1
• InChIKey: DUIAEEDVXWEORL-IUBNIEFVSA-N
• XLogP: 4.27
• TPSA: 170.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.75
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium (CID 175903467) is tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium is COC[C@@H](c1cnn2cc([C@@H](N[S+]([O-])C(C)(C)C)[C@H](CC3(C(F)(F)F)CC3)C(=O)ON3C(=O)c4ccccc4C3=O)nc2c1)N1CC(F)(F)CNC1=O.

What is the InChIKey of tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium?

The InChIKey is DUIAEEDVXWEORL-IUBNIEFVSA-N. The full InChI is InChI=1S/C33H36F5N7O7S/c1-30(2,3)53(50)42-25(22-14-44-24(41-22)11-18(13-40-44)23(15-51-4)43-17-32(34,35)16-39-29(43)49)21(12-31(9-10-31)33(36,37)38)28(48)52-45-26(46)19-7-5-6-8-20(19)27(45)47/h5-8,11,13-14,21,23,25,42H,9-10,12,15-17H2,1-4H3,(H,39,49)/t21-,23-,25-,53?/m0/s1.

What are the key properties of tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium?

tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium has a molecular weight of 769.75 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1S,2S)-1-[7-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-3-(1,3-dioxoisoindol-2-yl)oxy-3-oxo-2-[[1-(trifluoromethyl)cyclopropyl]methyl]propyl]amino]-oxidosulfanium is sourced from PubChem (CID 175903467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).