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

C29H15F6N9O4Ru — CID 144596631

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

2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+) (PubChem CID 144596631) has the molecular formula C29H15F6N9O4Ru and a molecular weight of 768.56 g/mol. Its IUPAC name is 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+).

Molecular Properties

• Compound Name: 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+)
• PubChem CID: 144596631
• Molecular Formula: C29H15F6N9O4Ru
• Molecular Weight: 768.56 g/mol
• Exact Mass: 769.02
• IUPAC Name: 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+)
• SMILES: FC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3ncccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C16H10N4O4.C13H5F6N5.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;14-12(15,16)10-4-8(21-23-10)6-2-1-3-7(20-6)9-5-11(24-22-9)13(17,18)19;/h1-8H,(H,21,22)(H,23,24);1-5H;/q;-2;+2
• InChIKey: CKKRLRYOJOQNGS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 193.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+) (CID 144596631) is 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+).

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

The canonical SMILES for 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+) is FC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3ncccn3)n2)c1.[Ru+2].

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

The InChIKey is CKKRLRYOJOQNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4.C13H5F6N5.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;14-12(15,16)10-4-8(21-23-10)6-2-1-3-7(20-6)9-5-11(24-22-9)13(17,18)19;/h1-8H,(H,21,22)(H,23,24);1-5H;/q;-2;+2.

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

2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+) has a molecular weight of 768.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+) is sourced from PubChem (CID 144596631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).