1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H14ClF3N8O2 — CID 134609985

About 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609985) has the molecular formula C23H14ClF3N8O2 and a molecular weight of 526.87 g/mol. Its IUPAC name is 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 134609985
• Molecular Formula: C23H14ClF3N8O2
• Molecular Weight: 526.87 g/mol
• Exact Mass: 526.09
• IUPAC Name: 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC(=O)c1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc2n1
• InChI: InChI=1S/C23H14ClF3N8O2/c1-12(36)18-9-19(14-4-2-3-5-17(14)33-18)34-20(23(25,26)27)15(11-31-34)22(37)32-13-8-16(24)21(28-10-13)35-29-6-7-30-35/h2-11H,1H3,(H,32,37)
• InChIKey: ZNZXLDVZHZOHPI-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 120.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.87
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609985) is 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(=O)c1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc2n1.

What is the InChIKey of 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is ZNZXLDVZHZOHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N8O2/c1-12(36)18-9-19(14-4-2-3-5-17(14)33-18)34-20(23(25,26)27)15(11-31-34)22(37)32-13-8-16(24)21(28-10-13)35-29-6-7-30-35/h2-11H,1H3,(H,32,37).

What are the key properties of 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 526.87 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).