1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C93H99F13N30O13 — CID 158019752

About 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 158019752) has the molecular formula C93H99F13N30O13 and a molecular weight of 2091.99 g/mol. Its IUPAC name is 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
• PubChem CID: 158019752
• Molecular Formula: C93H99F13N30O13
• Molecular Weight: 2091.99 g/mol
• Exact Mass: 2090.78
• IUPAC Name: 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
• SMILES: C#CCNC(=O)C(/C=N/CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1)=NN.CCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cn(-c4cccc(OC(F)(F)F)c4)cn3)nn2)nn1.COCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
• InChI: InChI=1S/C24H23F4N9O3.C23H26F3N7O4.C23H26F3N7O3.C23H24F3N7O3/c1-29-23(39)20-13-37(35-33-20)11-15(25)5-6-16-7-8-21(34-32-16)31-22(38)9-17-12-36(14-30-17)18-3-2-4-19(10-18)40-24(26,27)28;1-36-12-10-27-22(35)19-15-33(32-30-19)11-3-2-6-17-8-9-20(31-29-17)28-21(34)14-16-5-4-7-18(13-16)37-23(24,25)26;1-2-11-27-22(35)19-15-33(32-30-19)12-4-3-7-17-9-10-20(31-29-17)28-21(34)14-16-6-5-8-18(13-16)36-23(24,25)26;1-2-11-29-22(35)19(31-27)15-28-12-4-3-7-17-9-10-20(33-32-17)30-21(34)14-16-6-5-8-18(13-16)36-23(24,25)26/h2-4,7-8,10,12-15H,5-6,9,11H2,1H3,(H,29,39)(H,31,34,38);4-5,7-9,13,15H,2-3,6,10-12,14H2,1H3,(H,27,35)(H,28,31,34);5-6,8-10,13,15H,2-4,7,11-12,14H2,1H3,(H,27,35)(H,28,31,34);1,5-6,8-10,13,15H,3-4,7,11-12,14,27H2,(H,29,35)(H,30,33,34)/b;;;28-15+,31-19?/t15-;;;/m1.../s1
• InChIKey: FMQACRCFHYJERS-KMCOAPMRSA-N
• XLogP: 10.54
• TPSA: 542.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 48
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2091.99
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The IUPAC name of 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 158019752) is 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is C#CCNC(=O)C(/C=N/CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1)=NN.CCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cn(-c4cccc(OC(F)(F)F)c4)cn3)nn2)nn1.COCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.

What is the InChIKey of 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The InChIKey is FMQACRCFHYJERS-KMCOAPMRSA-N. The full InChI is InChI=1S/C24H23F4N9O3.C23H26F3N7O4.C23H26F3N7O3.C23H24F3N7O3/c1-29-23(39)20-13-37(35-33-20)11-15(25)5-6-16-7-8-21(34-32-16)31-22(38)9-17-12-36(14-30-17)18-3-2-4-19(10-18)40-24(26,27)28;1-36-12-10-27-22(35)19-15-33(32-30-19)11-3-2-6-17-8-9-20(31-29-17)28-21(34)14-16-5-4-7-18(13-16)37-23(24,25)26;1-2-11-27-22(35)19-15-33(32-30-19)12-4-3-7-17-9-10-20(31-29-17)28-21(34)14-16-6-5-8-18(13-16)36-23(24,25)26;1-2-11-29-22(35)19(31-27)15-28-12-4-3-7-17-9-10-20(33-32-17)30-21(34)14-16-6-5-8-18(13-16)36-23(24,25)26/h2-4,7-8,10,12-15H,5-6,9,11H2,1H3,(H,29,39)(H,31,34,38);4-5,7-9,13,15H,2-3,6,10-12,14H2,1H3,(H,27,35)(H,28,31,34);5-6,8-10,13,15H,2-4,7,11-12,14H2,1H3,(H,27,35)(H,28,31,34);1,5-6,8-10,13,15H,3-4,7,11-12,14,27H2,(H,29,35)(H,30,33,34)/b;;;28-15+,31-19?/t15-;;;/m1.../s1.

What are the key properties of 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 2091.99 g/mol, XLogP of 10.54, 48 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;2-hydrazinylidene-N-prop-2-ynyl-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide;N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-propyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 158019752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).