6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc

C27H16F3N4O2Zn- — CID 58836165

About 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc

6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc (PubChem CID 58836165) has the molecular formula C27H16F3N4O2Zn- and a molecular weight of 550.84 g/mol. Its IUPAC name is 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc.

Molecular Properties

• Compound Name: 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc
• PubChem CID: 58836165
• Molecular Formula: C27H16F3N4O2Zn-
• Molecular Weight: 550.84 g/mol
• Exact Mass: 549.05
• IUPAC Name: 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc
• SMILES: O=C(O)c1cccc(-c2ccccc2-c2ccccc2-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)n1.[Zn]
• InChI: InChI=1S/C27H17F3N4O2.Zn/c28-27(29,30)25-15-24(33-34-25)22-13-5-11-20(31-22)18-9-3-1-7-16(18)17-8-2-4-10-19(17)21-12-6-14-23(32-21)26(35)36;/h1-15H,(H2,31,33,34,35,36);/p-1
• InChIKey: CLKDYNWBNSFHFI-UHFFFAOYSA-M
• XLogP: 6.21
• TPSA: 90.07 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	550.84
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc?

The IUPAC name of 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc (CID 58836165) is 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc.

What is the SMILES notation for 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc?

The canonical SMILES for 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc is O=C(O)c1cccc(-c2ccccc2-c2ccccc2-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)n1.[Zn].

What is the InChIKey of 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc?

The InChIKey is CLKDYNWBNSFHFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H17F3N4O2.Zn/c28-27(29,30)25-15-24(33-34-25)22-13-5-11-20(31-22)18-9-3-1-7-16(18)17-8-2-4-10-19(17)21-12-6-14-23(32-21)26(35)36;/h1-15H,(H2,31,33,34,35,36);/p-1.

What are the key properties of 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc?

6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc has a molecular weight of 550.84 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]phenyl]phenyl]pyridine-2-carboxylic acid;zinc is sourced from PubChem (CID 58836165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).