5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate

C55H41Cl4N19O12 — CID 167562585

About 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate

5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate (PubChem CID 167562585) has the molecular formula C55H41Cl4N19O12 and a molecular weight of 1301.87 g/mol. Its IUPAC name is 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate
• PubChem CID: 167562585
• Molecular Formula: C55H41Cl4N19O12
• Molecular Weight: 1301.87 g/mol
• Exact Mass: 1299.19
• IUPAC Name: 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1C#N.COC(=O)NCc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2C(=O)OC)nnc1-n1ccnc1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cc(CNC(N)=O)c(-n2ccnc2)nn1
• InChI: InChI=1S/C19H16Cl2N6O5.C18H15Cl2N7O4.C18H10N6O3/c1-31-18(29)11-6-12(20)13(21)7-14(11)24-17(28)15-5-10(8-23-19(30)32-2)16(26-25-15)27-4-3-22-9-27;1-31-17(29)10-5-11(19)12(20)6-13(10)24-16(28)14-4-9(7-23-18(21)30)15(26-25-14)27-3-2-22-8-27;1-2-11-8-15(13(18(26)27)7-12(11)9-19)21-17(25)14-3-4-16(23-22-14)24-6-5-20-10-24/h3-7,9H,8H2,1-2H3,(H,23,30)(H,24,28);2-6,8H,7H2,1H3,(H,24,28)(H3,21,23,30);1,3-8,10H,(H,21,25)(H,26,27)
• InChIKey: DVVSCQZZNRSBJY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 425.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1301.87
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate?

The IUPAC name of 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate (CID 167562585) is 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate.

What is the SMILES notation for 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate?

The canonical SMILES for 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1C#N.COC(=O)NCc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2C(=O)OC)nnc1-n1ccnc1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cc(CNC(N)=O)c(-n2ccnc2)nn1.

What is the InChIKey of 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate?

The InChIKey is DVVSCQZZNRSBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O5.C18H15Cl2N7O4.C18H10N6O3/c1-31-18(29)11-6-12(20)13(21)7-14(11)24-17(28)15-5-10(8-23-19(30)32-2)16(26-25-15)27-4-3-22-9-27;1-31-17(29)10-5-11(19)12(20)6-13(10)24-16(28)14-4-9(7-23-18(21)30)15(26-25-14)27-3-2-22-8-27;1-2-11-8-15(13(18(26)27)7-12(11)9-19)21-17(25)14-3-4-16(23-22-14)24-6-5-20-10-24/h3-7,9H,8H2,1-2H3,(H,23,30)(H,24,28);2-6,8H,7H2,1H3,(H,24,28)(H3,21,23,30);1,3-8,10H,(H,21,25)(H,26,27).

What are the key properties of 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate?

5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 1301.87 g/mol, XLogP of 6.51, 16 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[5-[(carbamoylamino)methyl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[6-imidazol-1-yl-5-[(methoxycarbonylamino)methyl]pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 167562585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).