tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium

C21H31F2N5O4S — CID 174048007

About tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium

tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium (PubChem CID 174048007) has the molecular formula C21H31F2N5O4S and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium
• PubChem CID: 174048007
• Molecular Formula: C21H31F2N5O4S
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.21
• IUPAC Name: tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium
• SMILES: COCC(N[S+]([O-])C(C)(C)C)c1cnn2cc(C(NC(=O)O)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C21H31F2N5O4S/c1-20(2,3)33(31)27-16(12-32-4)14-9-17-25-15(11-28(17)24-10-14)18(26-19(29)30)13-5-7-21(22,23)8-6-13/h9-11,13,16,18,26-27H,5-8,12H2,1-4H3,(H,29,30)
• InChIKey: OWCWMTLGLSIZHI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 123.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium (CID 174048007) is tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium is COCC(N[S+]([O-])C(C)(C)C)c1cnn2cc(C(NC(=O)O)C3CCC(F)(F)CC3)nc2c1.

What is the InChIKey of tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium?

The InChIKey is OWCWMTLGLSIZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N5O4S/c1-20(2,3)33(31)27-16(12-32-4)14-9-17-25-15(11-28(17)24-10-14)18(26-19(29)30)13-5-7-21(22,23)8-6-13/h9-11,13,16,18,26-27H,5-8,12H2,1-4H3,(H,29,30).

What are the key properties of tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium?

tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium has a molecular weight of 487.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[1-[2-[(carboxyamino)-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174048007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).