butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium

C27H35F5N8O2S — CID 174028817

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

butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium (PubChem CID 174028817) has the molecular formula C27H35F5N8O2S and a molecular weight of 630.69 g/mol. Its IUPAC name is butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium
• PubChem CID: 174028817
• Molecular Formula: C27H35F5N8O2S
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.25
• IUPAC Name: butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium
• SMILES: CCCC[S+]([O-])NC(c1cnn2cc([C@@H](NC(=O)c3cnnn3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C27H35F5N8O2S/c1-2-3-12-43(42)37-23(17-4-5-17)19-13-22-35-20(16-40(22)34-14-19)24(18-6-8-26(28,29)9-7-18)36-25(41)21-15-33-38-39(21)11-10-27(30,31)32/h13-18,23-24,37H,2-12H2,1H3,(H,36,41)/t23?,24-,43?/m0/s1
• InChIKey: QOOUGGGAAIUECV-DBYBOFCXSA-N
• XLogP: 5.07
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium (CID 174028817) is butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium.

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

The canonical SMILES for butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium is CCCC[S+]([O-])NC(c1cnn2cc([C@@H](NC(=O)c3cnnn3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1.

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

The InChIKey is QOOUGGGAAIUECV-DBYBOFCXSA-N. The full InChI is InChI=1S/C27H35F5N8O2S/c1-2-3-12-43(42)37-23(17-4-5-17)19-13-22-35-20(16-40(22)34-14-19)24(18-6-8-26(28,29)9-7-18)36-25(41)21-15-33-38-39(21)11-10-27(30,31)32/h13-18,23-24,37H,2-12H2,1H3,(H,36,41)/t23?,24-,43?/m0/s1.

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

butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium has a molecular weight of 630.69 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[[cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[3-(3,3,3-trifluoropropyl)triazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 174028817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).