tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium

C17H19ClF3N3OS — CID 174059869

About tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium

tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium (PubChem CID 174059869) has the molecular formula C17H19ClF3N3OS and a molecular weight of 405.87 g/mol. Its IUPAC name is tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium
• PubChem CID: 174059869
• Molecular Formula: C17H19ClF3N3OS
• Molecular Weight: 405.87 g/mol
• Exact Mass: 405.09
• IUPAC Name: tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N=C(c1cn(C2CCC2)c2nc(Cl)c(F)cc12)C(F)F
• InChI: InChI=1S/C17H19ClF3N3OS/c1-17(2,3)26(25)23-13(15(20)21)11-8-24(9-5-4-6-9)16-10(11)7-12(19)14(18)22-16/h7-9,15H,4-6H2,1-3H3
• InChIKey: LYKWXVPJVMKPHK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 53.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.87
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium (CID 174059869) is tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N=C(c1cn(C2CCC2)c2nc(Cl)c(F)cc12)C(F)F.

What is the InChIKey of tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium?

The InChIKey is LYKWXVPJVMKPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3OS/c1-17(2,3)26(25)23-13(15(20)21)11-8-24(9-5-4-6-9)16-10(11)7-12(19)14(18)22-16/h7-9,15H,4-6H2,1-3H3.

What are the key properties of tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium?

tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium has a molecular weight of 405.87 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium is sourced from PubChem (CID 174059869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).