5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone

C56H45FN28O10 — CID 158218213

About 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone

5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone (PubChem CID 158218213) has the molecular formula C56H45FN28O10 and a molecular weight of 1289.16 g/mol. Its IUPAC name is 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone
• PubChem CID: 158218213
• Molecular Formula: C56H45FN28O10
• Molecular Weight: 1289.16 g/mol
• Exact Mass: 1288.39
• IUPAC Name: 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone
• SMILES: CC(=O)c1ccc(-c2nncnn2)cn1.CC(=O)c1ccc(-c2nncnn2)nc1.Cc1cc(-c2nncnn2)ccc1C(=O)O.Cc1nnc(-c2ccc(C(=O)O)c(F)c2)nn1.Cc1nnc(-c2ccc(C(=O)O)cn2)nn1.[H]/N=C(\N=N\C(C)=N\[H])c1ccc(C(=O)O)nc1
• InChI: InChI=1S/C10H7FN4O2.C10H8N4O2.C9H7N5O2.C9H9N5O2.2C9H7N5O/c1-5-12-14-9(15-13-5)6-2-3-7(10(16)17)8(11)4-6;1-6-4-7(2-3-8(6)10(15)16)9-13-11-5-12-14-9;1-5-11-13-8(14-12-5)7-3-2-6(4-10-7)9(15)16;1-5(10)13-14-8(11)6-2-3-7(9(15)16)12-4-6;1-6(15)8-3-2-7(4-10-8)9-13-11-5-12-14-9;1-6(15)7-2-3-8(10-4-7)9-13-11-5-12-14-9/h2-4H,1H3,(H,16,17);2-5H,1H3,(H,15,16);2-4H,1H3,(H,15,16);2-4,10-11H,1H3,(H,15,16);2*2-5H,1H3/b;;;10-5+,11-8-,14-13+
• InChIKey: GCXQIHJRBBRGRW-GGPQLTNWSA-N
• XLogP: 4.97
• TPSA: 565.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.16
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone?

The IUPAC name of 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone (CID 158218213) is 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone.

What is the SMILES notation for 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone is CC(=O)c1ccc(-c2nncnn2)cn1.CC(=O)c1ccc(-c2nncnn2)nc1.Cc1cc(-c2nncnn2)ccc1C(=O)O.Cc1nnc(-c2ccc(C(=O)O)c(F)c2)nn1.Cc1nnc(-c2ccc(C(=O)O)cn2)nn1.[H]/N=C(\N=N\C(C)=N\[H])c1ccc(C(=O)O)nc1.

What is the InChIKey of 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone?

The InChIKey is GCXQIHJRBBRGRW-GGPQLTNWSA-N. The full InChI is InChI=1S/C10H7FN4O2.C10H8N4O2.C9H7N5O2.C9H9N5O2.2C9H7N5O/c1-5-12-14-9(15-13-5)6-2-3-7(10(16)17)8(11)4-6;1-6-4-7(2-3-8(6)10(15)16)9-13-11-5-12-14-9;1-5-11-13-8(14-12-5)7-3-2-6(4-10-7)9(15)16;1-5(10)13-14-8(11)6-2-3-7(9(15)16)12-4-6;1-6(15)8-3-2-7(4-10-8)9-13-11-5-12-14-9;1-6(15)7-2-3-8(10-4-7)9-13-11-5-12-14-9/h2-4H,1H3,(H,16,17);2-5H,1H3,(H,15,16);2-4H,1H3,(H,15,16);2-4,10-11H,1H3,(H,15,16);2*2-5H,1H3/b;;;10-5+,11-8-,14-13+;;.

What are the key properties of 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone?

5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone has a molecular weight of 1289.16 g/mol, XLogP of 4.97, 12 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(N-ethanimidoyliminocarbamimidoyl)pyridine-2-carboxylic acid;2-fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid;2-methyl-4-(1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;1-[5-(1,2,4,5-tetrazin-3-yl)-2-pyridinyl]ethanone;1-[6-(1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 158218213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).