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

C29H24ClF6N5O2 — CID 57331525

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

1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 57331525) has the molecular formula C29H24ClF6N5O2 and a molecular weight of 623.99 g/mol. Its IUPAC name is 1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 57331525
• Molecular Formula: C29H24ClF6N5O2
• Molecular Weight: 623.99 g/mol
• Exact Mass: 623.15
• IUPAC Name: 1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1cc(-c2ncc(Cl)cc2-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)ccc1C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C29H24ClF6N5O2/c1-16-11-18(5-6-20(16)17-7-9-40(10-8-17)15-28(31,32)33)25-21(12-19(30)13-37-25)23-3-2-4-24(39-23)41-26(29(34,35)36)22(14-38-41)27(42)43/h2-6,11-14,17H,7-10,15H2,1H3,(H,42,43)
• InChIKey: XUSYZIRFGRJJBP-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.99
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 57331525) is 1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(-c2ncc(Cl)cc2-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)ccc1C1CCN(CC(F)(F)F)CC1.

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

The InChIKey is XUSYZIRFGRJJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF6N5O2/c1-16-11-18(5-6-20(16)17-7-9-40(10-8-17)15-28(31,32)33)25-21(12-19(30)13-37-25)23-3-2-4-24(39-23)41-26(29(34,35)36)22(14-38-41)27(42)43/h2-6,11-14,17H,7-10,15H2,1H3,(H,42,43).

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

1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 623.99 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 57331525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).