2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate

C26H15F3N8O4RuS — CID 144596642

About 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate (PubChem CID 144596642) has the molecular formula C26H15F3N8O4RuS and a molecular weight of 693.59 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate
• PubChem CID: 144596642
• Molecular Formula: C26H15F3N8O4RuS
• Molecular Weight: 693.59 g/mol
• Exact Mass: 693.99
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate
• SMILES: FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3ncccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C16H10N4O4.C9H5F3N3.CNS.Ru/c21-15(22)9-2-5-17-11(6-9)12-7-10(16(23)24)8-13(20-12)14-18-3-1-4-19-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2-1-3;/h1-8H,(H,21,22)(H,23,24);1-5H;;/q;2*-1;+2
• InChIKey: UKDKDQPKVGSNRA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 188.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate (CID 144596642) is 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3ncccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate?

The InChIKey is UKDKDQPKVGSNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4.C9H5F3N3.CNS.Ru/c21-15(22)9-2-5-17-11(6-9)12-7-10(16(23)24)8-13(20-12)14-18-3-1-4-19-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2-1-3;/h1-8H,(H,21,22)(H,23,24);1-5H;;/q;2*-1;+2.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate has a molecular weight of 693.59 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate is sourced from PubChem (CID 144596642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).