ALGOOKYYXCPIDL-UHFFFAOYSA-N

C₂₁H₂₆ClF₃N₆O₄SSi — CID 155784173

About ALGOOKYYXCPIDL-UHFFFAOYSA-N

ALGOOKYYXCPIDL-UHFFFAOYSA-N (PubChem CID 155784173) has the molecular formula C₂₁H₂₆ClF₃N₆O₄SSi and a molecular weight of 579.08 g/mol. Its IUPAC name is 2-chloro-N-(1-methyl-3-trimethylsilylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: ALGOOKYYXCPIDL-UHFFFAOYSA-N
• PubChem CID: 155784173
• Molecular Formula: C₂₁H₂₆ClF₃N₆O₄SSi
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.11
• IUPAC Name: 2-chloro-N-(1-methyl-3-trimethylsilylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: Cn1cc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc2Cl)c([Si](C)(C)C)n1
• InChI: InChI=1S/C21H26ClF3N6O4SSi/c1-20(2,21(23,24)25)12-35-16-9-10-31(27-16)15-8-7-13(17(22)26-15)18(32)29-36(33,34)14-11-30(3)28-19(14)37(4,5)6/h7-11H,12H2,1-6H3,(H,29,32)
• InChIKey: ALGOOKYYXCPIDL-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ALGOOKYYXCPIDL-UHFFFAOYSA-N?

The IUPAC name of ALGOOKYYXCPIDL-UHFFFAOYSA-N (CID 155784173) is 2-chloro-N-(1-methyl-3-trimethylsilylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for ALGOOKYYXCPIDL-UHFFFAOYSA-N?

The canonical SMILES for ALGOOKYYXCPIDL-UHFFFAOYSA-N is Cn1cc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc2Cl)c([Si](C)(C)C)n1.

What is the InChIKey of ALGOOKYYXCPIDL-UHFFFAOYSA-N?

The InChIKey is ALGOOKYYXCPIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O4SSi/c1-20(2,21(23,24)25)12-35-16-9-10-31(27-16)15-8-7-13(17(22)26-15)18(32)29-36(33,34)14-11-30(3)28-19(14)37(4,5)6/h7-11H,12H2,1-6H3,(H,29,32).

What are the key properties of ALGOOKYYXCPIDL-UHFFFAOYSA-N?

ALGOOKYYXCPIDL-UHFFFAOYSA-N has a molecular weight of 579.08 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ALGOOKYYXCPIDL-UHFFFAOYSA-N is sourced from PubChem (CID 155784173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155784173 — identifiers, structure, computed properties (public domain)

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