[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate

C20H23BClF3N6O5S — CID 155784158

About [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate

[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate (PubChem CID 155784158) has the molecular formula C20H23BClF3N6O5S and a molecular weight of 562.77 g/mol. Its IUPAC name is [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate.

Molecular Properties

• Compound Name: [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate
• PubChem CID: 155784158
• Molecular Formula: C20H23BClF3N6O5S
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.12
• IUPAC Name: [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate
• SMILES: CC(=O)OB(NS(=O)(=O)c1cn(C)nc1C)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl
• InChI: InChI=1S/C20H23BClF3N6O5S/c1-12-15(10-30(5)27-12)37(33,34)29-21(36-13(2)32)14-6-7-16(26-18(14)22)31-9-8-17(28-31)35-11-19(3,4)20(23,24)25/h6-10,29H,11H2,1-5H3
• InChIKey: LSDIQJSLHMFVGE-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 130.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate?

The IUPAC name of [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate (CID 155784158) is [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate.

What is the SMILES notation for [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate?

The canonical SMILES for [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate is CC(=O)OB(NS(=O)(=O)c1cn(C)nc1C)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl.

What is the InChIKey of [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate?

The InChIKey is LSDIQJSLHMFVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BClF3N6O5S/c1-12-15(10-30(5)27-12)37(33,34)29-21(36-13(2)32)14-6-7-16(26-18(14)22)31-9-8-17(28-31)35-11-19(3,4)20(23,24)25/h6-10,29H,11H2,1-5H3.

What are the key properties of [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate?

[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate has a molecular weight of 562.77 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate is sourced from PubChem (CID 155784158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).