6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate

C52H38Cl4N18O9 — CID 167543016

About 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate

6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate (PubChem CID 167543016) has the molecular formula C52H38Cl4N18O9 and a molecular weight of 1200.80 g/mol. Its IUPAC name is 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate
• PubChem CID: 167543016
• Molecular Formula: C52H38Cl4N18O9
• Molecular Weight: 1200.80 g/mol
• Exact Mass: 1198.18
• IUPAC Name: 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCC)nc1Cl.CCOC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nnc(-n2ccnc2)cc1CN
• InChI: InChI=1S/C18H16Cl2N6O3.C18H13ClN6O3.C16H9ClN6O3/c1-2-29-18(28)11-6-12(19)13(20)7-14(11)23-17(27)16-10(8-21)5-15(24-25-16)26-4-3-22-9-26;1-3-11-9-13(15(22-16(11)19)18(27)28-4-2)21-17(26)12-5-6-14(24-23-12)25-8-7-20-10-25;1-2-9-7-11(13(16(25)26)20-14(9)17)19-15(24)10-3-4-12(22-21-10)23-6-5-18-8-23/h3-7,9H,2,8,21H2,1H3,(H,23,27);1,5-10H,4H2,2H3,(H,21,26);1,3-8H,(H,19,24)(H,25,26)
• InChIKey: BLAYXZGSQYKZDZ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 359.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.80
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The IUPAC name of 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate (CID 167543016) is 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate.

What is the SMILES notation for 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The canonical SMILES for 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCC)nc1Cl.CCOC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nnc(-n2ccnc2)cc1CN.

What is the InChIKey of 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The InChIKey is BLAYXZGSQYKZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O3.C18H13ClN6O3.C16H9ClN6O3/c1-2-29-18(28)11-6-12(19)13(20)7-14(11)23-17(27)16-10(8-21)5-15(24-25-16)26-4-3-22-9-26;1-3-11-9-13(15(22-16(11)19)18(27)28-4-2)21-17(26)12-5-6-14(24-23-12)25-8-7-20-10-25;1-2-9-7-11(13(16(25)26)20-14(9)17)19-15(24)10-3-4-12(22-21-10)23-6-5-18-8-23/h3-7,9H,2,8,21H2,1H3,(H,23,27);1,5-10H,4H2,2H3,(H,21,26);1,3-8H,(H,19,24)(H,25,26).

What are the key properties of 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate has a molecular weight of 1200.80 g/mol, XLogP of 6.62, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 167543016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).