4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate

C57H44Cl3N19O10 — CID 167587954

About 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate

4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate (PubChem CID 167587954) has the molecular formula C57H44Cl3N19O10 and a molecular weight of 1261.46 g/mol. Its IUPAC name is 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate
• PubChem CID: 167587954
• Molecular Formula: C57H44Cl3N19O10
• Molecular Weight: 1261.46 g/mol
• Exact Mass: 1259.26
• IUPAC Name: 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 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)OC(C)C)nc1Cl.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCCN2CCOCC2)nc1Cl.N#Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl
• InChI: InChI=1S/C22H20ClN7O4.C19H15ClN6O3.C16H9ClN6O3/c1-2-15-13-17(25-21(31)16-3-4-18(28-27-16)30-6-5-24-14-30)19(26-20(15)23)22(32)34-12-9-29-7-10-33-11-8-29;1-4-12-9-14(16(23-17(12)20)19(28)29-11(2)3)22-18(27)13-5-6-15(25-24-13)26-8-7-21-10-26;17-11-6-13(10(16(25)26)5-9(11)7-18)20-15(24)12-1-2-14(22-21-12)23-4-3-19-8-23/h1,3-6,13-14H,7-12H2,(H,25,31);1,5-11H,2-3H3,(H,22,27);1-6,8H,(H,20,24)(H,25,26)
• InChIKey: IAVCLKQDXORTFD-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 370.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.46
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The IUPAC name of 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate (CID 167587954) is 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate.

What is the SMILES notation for 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The canonical SMILES for 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 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)OC(C)C)nc1Cl.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCCN2CCOCC2)nc1Cl.N#Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl.

What is the InChIKey of 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The InChIKey is IAVCLKQDXORTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O4.C19H15ClN6O3.C16H9ClN6O3/c1-2-15-13-17(25-21(31)16-3-4-18(28-27-16)30-6-5-24-14-30)19(26-20(15)23)22(32)34-12-9-29-7-10-33-11-8-29;1-4-12-9-14(16(23-17(12)20)19(28)29-11(2)3)22-18(27)13-5-6-15(25-24-13)26-8-7-21-10-26;17-11-6-13(10(16(25)26)5-9(11)7-18)20-15(24)12-1-2-14(22-21-12)23-4-3-19-8-23/h1,3-6,13-14H,7-12H2,(H,25,31);1,5-11H,2-3H3,(H,22,27);1-6,8H,(H,20,24)(H,25,26).

What are the key properties of 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate has a molecular weight of 1261.46 g/mol, XLogP of 6.08, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;propan-2-yl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 167587954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).