4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid

C50H32Cl3N17O9 — CID 167708848

IUPAC4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid
SMILESC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1Cl.C/C=C/c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.N#Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl
InChIInChI=1S/C17H13ClN6O3.C17H10ClN5O3.C16H9ClN6O3/c1-2-3-10-8-12(14(17(26)27)21-15(10)18)20-16(25)11-4-5-13(23-22-11)24-7-6-19-9-24;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;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/h2-9H,1H3,(H,20,25)(H,26,27);1,3-9H,(H,20,24)(H,25,26);1-6,8H,(H,20,24)(H,25,26)/b3-2+;;
InChIKeyZNCAWPWNBVMNDJ-WTVBWJGASA-N
MW1121.27 g/mol
LogP7.08
Rot. Bonds13

About 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid

4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid (PubChem CID 167708848) has the molecular formula C50H32Cl3N17O9 and a molecular weight of 1121.27 g/mol. Its IUPAC name is 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid
PubChem CID167708848
Molecular FormulaC50H32Cl3N17O9
Molecular Weight1121.27 g/mol
Exact Mass1119.16
IUPAC Name4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid
SMILESC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1Cl.C/C=C/c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.N#Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl
InChIInChI=1S/C17H13ClN6O3.C17H10ClN5O3.C16H9ClN6O3/c1-2-3-10-8-12(14(17(26)27)21-15(10)18)20-16(25)11-4-5-13(23-22-11)24-7-6-19-9-24;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;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/h2-9H,1H3,(H,20,25)(H,26,27);1,3-9H,(H,20,24)(H,25,26);1-6,8H,(H,20,24)(H,25,26)/b3-2+;;
InChIKeyZNCAWPWNBVMNDJ-WTVBWJGASA-N
XLogP7.08
TPSA366.68 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.27
LogP ≤ 57.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 167013427
4-[3-[4-Carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013631
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752122
4-[3-[4-Carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752400
5-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013446
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169551024
4-[3-[4-Carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013224
5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid
CID 167538924
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
6-Chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate
CID 167550916
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
4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate
CID 167567759

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid (CID 167708848) is 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1Cl.C/C=C/c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)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;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid?
The InChIKey is ZNCAWPWNBVMNDJ-WTVBWJGASA-N. The full InChI is InChI=1S/C17H13ClN6O3.C17H10ClN5O3.C16H9ClN6O3/c1-2-3-10-8-12(14(17(26)27)21-15(10)18)20-16(25)11-4-5-13(23-22-11)24-7-6-19-9-24;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;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/h2-9H,1H3,(H,20,25)(H,26,27);1,3-9H,(H,20,24)(H,25,26);1-6,8H,(H,20,24)(H,25,26)/b3-2+;;.
What are the key properties of 4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid?
4-chloro-5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 1121.27 g/mol, XLogP of 7.08, 13 rotatable bonds, 6 hydrogen bond donors, and 20 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;5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167708848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).