N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide

C30H28FN7O2 — CID 166636184

About N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide (PubChem CID 166636184) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide
• PubChem CID: 166636184
• Molecular Formula: C30H28FN7O2
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide
• SMILES: CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5nc(C)c(C)nc45)C3)n2-c2ccccc2F)nc1
• InChI: InChI=1S/C30H28FN7O2/c1-4-40-21-12-13-25(32-16-21)29-37-36-28(38(29)26-11-6-5-9-23(26)31)19-14-20(15-19)35-30(39)22-8-7-10-24-27(22)34-18(3)17(2)33-24/h5-13,16,19-20H,4,14-15H2,1-3H3,(H,35,39)
• InChIKey: WKQVRVDAGFYXDR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide?

The IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide (CID 166636184) is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide.

What is the SMILES notation for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide?

The canonical SMILES for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5nc(C)c(C)nc45)C3)n2-c2ccccc2F)nc1.

What is the InChIKey of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide?

The InChIKey is WKQVRVDAGFYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-4-40-21-12-13-25(32-16-21)29-37-36-28(38(29)26-11-6-5-9-23(26)31)19-14-20(15-19)35-30(39)22-8-7-10-24-27(22)34-18(3)17(2)33-24/h5-13,16,19-20H,4,14-15H2,1-3H3,(H,35,39).

What are the key properties of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide?

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,3-dimethylquinoxaline-5-carboxamide is sourced from PubChem (CID 166636184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).