1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C29H22F8N4O2 — CID 57331485

About 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 57331485) has the molecular formula C29H22F8N4O2 and a molecular weight of 610.51 g/mol. Its IUPAC name is 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 57331485
• Molecular Formula: C29H22F8N4O2
• Molecular Weight: 610.51 g/mol
• Exact Mass: 610.16
• IUPAC Name: 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cccc(-c3cc(F)ccc3-c3ccc(C4CCN(CC(F)(F)F)CC4)c(F)c3)n2)c1C(F)(F)F
• InChI: InChI=1S/C29H22F8N4O2/c30-18-5-7-19(17-4-6-20(23(31)12-17)16-8-10-40(11-9-16)15-28(32,33)34)21(13-18)24-2-1-3-25(39-24)41-26(29(35,36)37)22(14-38-41)27(42)43/h1-7,12-14,16H,8-11,15H2,(H,42,43)
• InChIKey: WTRWMRVAJMQRCB-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.51
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 57331485) is 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cc(F)ccc3-c3ccc(C4CCN(CC(F)(F)F)CC4)c(F)c3)n2)c1C(F)(F)F.

What is the InChIKey of 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is WTRWMRVAJMQRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F8N4O2/c30-18-5-7-19(17-4-6-20(23(31)12-17)16-8-10-40(11-9-16)15-28(32,33)34)21(13-18)24-2-1-3-25(39-24)41-26(29(35,36)37)22(14-38-41)27(42)43/h1-7,12-14,16H,8-11,15H2,(H,42,43).

What are the key properties of 1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[5-fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 610.51 g/mol, XLogP of 7.34, 6 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-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 57331485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).