tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium

C25H28F7N3OS — CID 174059922

About tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium

tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium (PubChem CID 174059922) has the molecular formula C25H28F7N3OS and a molecular weight of 551.57 g/mol. Its IUPAC name is tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium
• PubChem CID: 174059922
• Molecular Formula: C25H28F7N3OS
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.18
• IUPAC Name: tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium
• SMILES: CC(C)(C)Cn1cc(C(N[S+]([O-])C(C)(C)C)C(F)(F)F)c2cc(F)c(-c3cccnc3C(F)(F)F)cc21
• InChI: InChI=1S/C25H28F7N3OS/c1-22(2,3)13-35-12-17(21(25(30,31)32)34-37(36)23(4,5)6)16-10-18(26)15(11-19(16)35)14-8-7-9-33-20(14)24(27,28)29/h7-12,21,34H,13H2,1-6H3
• InChIKey: RUHSFOKFFDCDFH-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 52.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium (CID 174059922) is tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium is CC(C)(C)Cn1cc(C(N[S+]([O-])C(C)(C)C)C(F)(F)F)c2cc(F)c(-c3cccnc3C(F)(F)F)cc21.

What is the InChIKey of tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium?

The InChIKey is RUHSFOKFFDCDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F7N3OS/c1-22(2,3)13-35-12-17(21(25(30,31)32)34-37(36)23(4,5)6)16-10-18(26)15(11-19(16)35)14-8-7-9-33-20(14)24(27,28)29/h7-12,21,34H,13H2,1-6H3.

What are the key properties of tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium?

tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium has a molecular weight of 551.57 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174059922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).