2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C28H24FN9O4 — CID 123223479

About 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 123223479) has the molecular formula C28H24FN9O4 and a molecular weight of 569.56 g/mol. Its IUPAC name is 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 123223479
• Molecular Formula: C28H24FN9O4
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.19
• IUPAC Name: 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: [H]/N=C/Cc1ncc(-c2cn(C)cn2)cc1Oc1ccc(NC(=O)c2nn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)nc1
• InChI: InChI=1S/C28H24FN9O4/c1-3-37-28(41)38(19-6-4-18(29)5-7-19)27(40)25(35-37)26(39)34-24-9-8-20(14-32-24)42-23-12-17(13-31-21(23)10-11-30)22-15-36(2)16-33-22/h4-9,11-16,30H,3,10H2,1-2H3,(H,32,34,39)/b30-11+
• InChIKey: DATVXLZGRCBLFT-KNBZMSCYSA-N
• XLogP: 2.98
• TPSA: 162.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 123223479) is 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is [H]/N=C/Cc1ncc(-c2cn(C)cn2)cc1Oc1ccc(NC(=O)c2nn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)nc1.

What is the InChIKey of 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is DATVXLZGRCBLFT-KNBZMSCYSA-N. The full InChI is InChI=1S/C28H24FN9O4/c1-3-37-28(41)38(19-6-4-18(29)5-7-19)27(40)25(35-37)26(39)34-24-9-8-20(14-32-24)42-23-12-17(13-31-21(23)10-11-30)22-15-36(2)16-33-22/h4-9,11-16,30H,3,10H2,1-2H3,(H,32,34,39)/b30-11+.

What are the key properties of 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?

2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 569.56 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-(4-fluorophenyl)-N-[5-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-2-pyridinyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 123223479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).