5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid

C51H40FN17O9 — CID 167598668

IUPAC5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid
SMILESC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1C.C/C=C/c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1C
InChIInChI=1S/C18H14FN5O3.C17H12N6O3.C16H14N6O3/c1-2-3-11-8-15(12(18(26)27)9-13(11)19)21-17(25)14-4-5-16(23-22-14)24-7-6-20-10-24;1-3-11-8-13(15(17(25)26)19-10(11)2)20-16(24)12-4-5-14(22-21-12)23-7-6-18-9-23;1-9-7-12(14(16(24)25)18-10(9)2)19-15(23)11-3-4-13(21-20-11)22-6-5-17-8-22/h2-10H,1H3,(H,21,25)(H,26,27);1,4-9H,2H3,(H,20,24)(H,25,26);3-8H,1-2H3,(H,19,23)(H,24,25)/b3-2+;;
InChIKeyJKRUQEHXPMKHHU-WTVBWJGASA-N
MW1053.99 g/mol
LogP5.71
Rot. Bonds13

About 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid

5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid (PubChem CID 167598668) has the molecular formula C51H40FN17O9 and a molecular weight of 1053.99 g/mol. Its IUPAC name is 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid
PubChem CID167598668
Molecular FormulaC51H40FN17O9
Molecular Weight1053.99 g/mol
Exact Mass1053.32
IUPAC Name5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid
SMILESC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1C.C/C=C/c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1C
InChIInChI=1S/C18H14FN5O3.C17H12N6O3.C16H14N6O3/c1-2-3-11-8-15(12(18(26)27)9-13(11)19)21-17(25)14-4-5-16(23-22-14)24-7-6-20-10-24;1-3-11-8-13(15(17(25)26)19-10(11)2)20-16(24)12-4-5-14(22-21-12)23-7-6-18-9-23;1-9-7-12(14(16(24)25)18-10(9)2)19-15(23)11-3-4-13(21-20-11)22-6-5-17-8-22/h2-10H,1H3,(H,21,25)(H,26,27);1,4-9H,2H3,(H,20,24)(H,25,26);3-8H,1-2H3,(H,19,23)(H,24,25)/b3-2+;;
InChIKeyJKRUQEHXPMKHHU-WTVBWJGASA-N
XLogP5.71
TPSA355.78 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.99
LogP ≤ 55.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid with MolForge

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Related Compounds

5-Fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752048
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid
CID 162752123
5-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 162752156
4-[3-[4-Ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752313
4-Fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
CID 162752337
4-[[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752373
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
4-[3-[3-Carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013211
4-[3-[4-Carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013212
4-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013219
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013236
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013243

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid?
The IUPAC name of 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid (CID 167598668) is 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid?
The canonical SMILES for 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1C.C/C=C/c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1C.
What is the InChIKey of 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid?
The InChIKey is JKRUQEHXPMKHHU-WTVBWJGASA-N. The full InChI is InChI=1S/C18H14FN5O3.C17H12N6O3.C16H14N6O3/c1-2-3-11-8-15(12(18(26)27)9-13(11)19)21-17(25)14-4-5-16(23-22-14)24-7-6-20-10-24;1-3-11-8-13(15(17(25)26)19-10(11)2)20-16(24)12-4-5-14(22-21-12)23-7-6-18-9-23;1-9-7-12(14(16(24)25)18-10(9)2)19-15(23)11-3-4-13(21-20-11)22-6-5-17-8-22/h2-10H,1H3,(H,21,25)(H,26,27);1,4-9H,2H3,(H,20,24)(H,25,26);3-8H,1-2H3,(H,19,23)(H,24,25)/b3-2+;;.
What are the key properties of 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid?
5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid has a molecular weight of 1053.99 g/mol, XLogP of 5.71, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-2-carboxylic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[(E)-prop-1-enyl]benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6-dimethylpyridine-2-carboxylic acid is sourced from PubChem (CID 167598668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).