5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate

C53H37Cl5N14O9 — CID 167595756

About 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate

5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate (PubChem CID 167595756) has the molecular formula C53H37Cl5N14O9 and a molecular weight of 1191.23 g/mol. Its IUPAC name is 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate
• PubChem CID: 167595756
• Molecular Formula: C53H37Cl5N14O9
• Molecular Weight: 1191.23 g/mol
• Exact Mass: 1188.13
• IUPAC Name: 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-c3ccncc3)nn2)c(C(=O)O)cc1Cl.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cc(CN)c(-n2ccnc2)nn1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccc(-n2ccnc2)cn1
• InChI: InChI=1S/C19H11ClN4O3.C17H14Cl2N6O3.C17H12Cl2N4O3/c1-2-11-9-17(13(19(26)27)10-14(11)20)22-18(25)16-4-3-15(23-24-16)12-5-7-21-8-6-12;1-28-17(27)10-5-11(18)12(19)6-13(10)22-16(26)14-4-9(7-20)15(24-23-14)25-3-2-21-8-25;1-26-17(25)11-6-12(18)13(19)7-15(11)22-16(24)14-3-2-10(8-21-14)23-5-4-20-9-23/h1,3-10H,(H,22,25)(H,26,27);2-6,8H,7,20H2,1H3,(H,22,26);2-9H,1H3,(H,22,24)
• InChIKey: JAUMTGGMRYRLPR-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 316.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.23
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate?

The IUPAC name of 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate (CID 167595756) is 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate.

What is the SMILES notation for 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate?

The canonical SMILES for 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate is C#Cc1cc(NC(=O)c2ccc(-c3ccncc3)nn2)c(C(=O)O)cc1Cl.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cc(CN)c(-n2ccnc2)nn1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccc(-n2ccnc2)cn1.

What is the InChIKey of 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate?

The InChIKey is JAUMTGGMRYRLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O3.C17H14Cl2N6O3.C17H12Cl2N4O3/c1-2-11-9-17(13(19(26)27)10-14(11)20)22-18(25)16-4-3-15(23-24-16)12-5-7-21-8-6-12;1-28-17(27)10-5-11(18)12(19)6-13(10)22-16(26)14-4-9(7-20)15(24-23-14)25-3-2-21-8-25;1-26-17(25)11-6-12(18)13(19)7-15(11)22-16(24)14-3-2-10(8-21-14)23-5-4-20-9-23/h1,3-10H,(H,22,25)(H,26,27);2-6,8H,7,20H2,1H3,(H,22,26);2-9H,1H3,(H,22,24).

What are the key properties of 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate?

5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate has a molecular weight of 1191.23 g/mol, XLogP of 9.20, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-ethynyl-2-[(6-pyridin-4-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 167595756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).