N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide

C28H23F2N7O2 — CID 146282369

About N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide (PubChem CID 146282369) has the molecular formula C28H23F2N7O2 and a molecular weight of 527.54 g/mol. Its IUPAC name is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide
• PubChem CID: 146282369
• Molecular Formula: C28H23F2N7O2
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide
• SMILES: CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cc(F)cc5nccnc45)C3)n2-c2ccccc2F)nc1
• InChI: InChI=1S/C28H23F2N7O2/c1-2-39-19-7-8-22(33-15-19)27-36-35-26(37(27)24-6-4-3-5-21(24)30)16-11-18(12-16)34-28(38)20-13-17(29)14-23-25(20)32-10-9-31-23/h3-10,13-16,18H,2,11-12H2,1H3,(H,34,38)
• InChIKey: NBZQUAWRAWCPMS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	4.63
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]-7-fluoroquinoxaline-5-carboxamide?

The IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide (CID 146282369) is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-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]-7-fluoroquinoxaline-5-carboxamide?

The canonical SMILES for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cc(F)cc5nccnc45)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]-7-fluoroquinoxaline-5-carboxamide?

The InChIKey is NBZQUAWRAWCPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O2/c1-2-39-19-7-8-22(33-15-19)27-36-35-26(37(27)24-6-4-3-5-21(24)30)16-11-18(12-16)34-28(38)20-13-17(29)14-23-25(20)32-10-9-31-23/h3-10,13-16,18H,2,11-12H2,1H3,(H,34,38).

What are the key properties of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide?

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-fluoroquinoxaline-5-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 4.63, 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]-7-fluoroquinoxaline-5-carboxamide is sourced from PubChem (CID 146282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).