tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium

C26H32F5N7O2S — CID 174080868

About tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium

tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium (PubChem CID 174080868) has the molecular formula C26H32F5N7O2S and a molecular weight of 601.65 g/mol. Its IUPAC name is tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium
• PubChem CID: 174080868
• Molecular Formula: C26H32F5N7O2S
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.23
• IUPAC Name: tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium
• SMILES: Cc1c(C(=O)N[C@H](c2cn3ncc(C=N[S+]([O-])C(C)(C)C)cc3n2)C2CCC(F)(F)CC2)cnn1CCC(F)(F)F
• InChI: InChI=1S/C26H32F5N7O2S/c1-16-19(14-33-37(16)10-9-26(29,30)31)23(39)36-22(18-5-7-25(27,28)8-6-18)20-15-38-21(35-20)11-17(12-32-38)13-34-41(40)24(2,3)4/h11-15,18,22H,5-10H2,1-4H3,(H,36,39)/t22-,41?/m0/s1
• InChIKey: GKEDGZXXVFZSOL-BELQFIOTSA-N
• XLogP: 5.36
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium (CID 174080868) is tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium is Cc1c(C(=O)N[C@H](c2cn3ncc(C=N[S+]([O-])C(C)(C)C)cc3n2)C2CCC(F)(F)CC2)cnn1CCC(F)(F)F.

What is the InChIKey of tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium?

The InChIKey is GKEDGZXXVFZSOL-BELQFIOTSA-N. The full InChI is InChI=1S/C26H32F5N7O2S/c1-16-19(14-33-37(16)10-9-26(29,30)31)23(39)36-22(18-5-7-25(27,28)8-6-18)20-15-38-21(35-20)11-17(12-32-38)13-34-41(40)24(2,3)4/h11-15,18,22H,5-10H2,1-4H3,(H,36,39)/t22-,41?/m0/s1.

What are the key properties of tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium?

tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium has a molecular weight of 601.65 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium is sourced from PubChem (CID 174080868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).