1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H20F5N3O3 — CID 68922720

About 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68922720) has the molecular formula C30H20F5N3O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 68922720
• Molecular Formula: C30H20F5N3O3
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.14
• IUPAC Name: 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1cc(F)ccc1-c1ccc(COc2ccc(F)cc2-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1
• InChI: InChI=1S/C30H20F5N3O3/c1-17-13-20(31)9-11-22(17)19-7-5-18(6-8-19)16-41-26-12-10-21(32)14-23(26)25-3-2-4-27(37-25)38-28(30(33,34)35)24(15-36-38)29(39)40/h2-15H,16H2,1H3,(H,39,40)
• InChIKey: JJGXXJPGLKCHLD-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68922720) is 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(F)ccc1-c1ccc(COc2ccc(F)cc2-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1.

What is the InChIKey of 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is JJGXXJPGLKCHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F5N3O3/c1-17-13-20(31)9-11-22(17)19-7-5-18(6-8-19)16-41-26-12-10-21(32)14-23(26)25-3-2-4-27(37-25)38-28(30(33,34)35)24(15-36-38)29(39)40/h2-15H,16H2,1H3,(H,39,40).

What are the key properties of 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 565.50 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68922720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).