4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate

C71H59BrF5N23O14 — CID 160672978

IUPAC4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc2cnn(C)c2cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(Br)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCCCCO)cc1C
InChIInChI=1S/C21H23N5O4.C18H15N7O3.C17H11F4N5O4.C15H10BrFN6O3/c1-14-11-16(21(29)30-10-4-3-9-27)18(12-15(14)2)23-20(28)17-5-6-19(25-24-17)26-8-7-22-13-26;1-24-15-8-14(12(18(27)28-2)7-11(15)9-20-24)21-17(26)13-3-4-16(23-22-13)25-6-5-19-10-25;1-29-16(28)9-6-13(30-17(19,20)21)10(18)7-12(9)23-15(27)11-2-3-14(25-24-11)26-5-4-22-8-26;1-26-15(25)12-10(6-8(17)13(16)20-12)19-14(24)9-2-3-11(22-21-9)23-5-4-18-7-23/h5-8,11-13,27H,3-4,9-10H2,1-2H3,(H,23,28);3-10H,1-2H3,(H,21,26);2-8H,1H3,(H,23,27);2-7H,1H3,(H,19,24)
InChIKeyRNEBEWFBLGXPJI-UHFFFAOYSA-N
MW1633.29 g/mol
LogP8.79
Rot. Bonds21

About 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate

4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate (PubChem CID 160672978) has the molecular formula C71H59BrF5N23O14 and a molecular weight of 1633.29 g/mol. Its IUPAC name is 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate.

Molecular Properties

Compound Name4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate
PubChem CID160672978
Molecular FormulaC71H59BrF5N23O14
Molecular Weight1633.29 g/mol
Exact Mass1631.37
IUPAC Name4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc2cnn(C)c2cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(Br)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCCCCO)cc1C
InChIInChI=1S/C21H23N5O4.C18H15N7O3.C17H11F4N5O4.C15H10BrFN6O3/c1-14-11-16(21(29)30-10-4-3-9-27)18(12-15(14)2)23-20(28)17-5-6-19(25-24-17)26-8-7-22-13-26;1-24-15-8-14(12(18(27)28-2)7-11(15)9-20-24)21-17(26)13-3-4-16(23-22-13)25-6-5-19-10-25;1-29-16(28)9-6-13(30-17(19,20)21)10(18)7-12(9)23-15(27)11-2-3-14(25-24-11)26-5-4-22-8-26;1-26-15(25)12-10(6-8(17)13(16)20-12)19-14(24)9-2-3-11(22-21-9)23-5-4-18-7-23/h5-8,11-13,27H,3-4,9-10H2,1-2H3,(H,23,28);3-10H,1-2H3,(H,21,26);2-8H,1H3,(H,23,27);2-7H,1H3,(H,19,24)
InChIKeyRNEBEWFBLGXPJI-UHFFFAOYSA-N
XLogP8.79
TPSA456.17 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms114
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.29
LogP ≤ 58.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate?
The IUPAC name of 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate (CID 160672978) is 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate.
What is the SMILES notation for 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate?
The canonical SMILES for 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate is COC(=O)c1cc(OC(F)(F)F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc2cnn(C)c2cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(Br)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCCCCO)cc1C.
What is the InChIKey of 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate?
The InChIKey is RNEBEWFBLGXPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4.C18H15N7O3.C17H11F4N5O4.C15H10BrFN6O3/c1-14-11-16(21(29)30-10-4-3-9-27)18(12-15(14)2)23-20(28)17-5-6-19(25-24-17)26-8-7-22-13-26;1-24-15-8-14(12(18(27)28-2)7-11(15)9-20-24)21-17(26)13-3-4-16(23-22-13)25-6-5-19-10-25;1-29-16(28)9-6-13(30-17(19,20)21)10(18)7-12(9)23-15(27)11-2-3-14(25-24-11)26-5-4-22-8-26;1-26-15(25)12-10(6-8(17)13(16)20-12)19-14(24)9-2-3-11(22-21-9)23-5-4-18-7-23/h5-8,11-13,27H,3-4,9-10H2,1-2H3,(H,23,28);3-10H,1-2H3,(H,21,26);2-8H,1H3,(H,23,27);2-7H,1H3,(H,19,24).
What are the key properties of 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate?
4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate has a molecular weight of 1633.29 g/mol, XLogP of 8.79, 21 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate is sourced from PubChem (CID 160672978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).