N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C97H71F12N33O18 — CID 160572038

About N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 160572038) has the molecular formula C97H71F12N33O18 and a molecular weight of 2214.82 g/mol. Its IUPAC name is N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• PubChem CID: 160572038
• Molecular Formula: C97H71F12N33O18
• Molecular Weight: 2214.82 g/mol
• Exact Mass: 2213.55
• IUPAC Name: N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• SMILES: CCOC(=O)c1c(F)ccc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.CN(O)C(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(O)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(C2CC2)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Nc1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.O=C(Nc1cc(F)c(OC(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C18H15FN6O3.C17H13F2N5O3.C16H9F4N5O4.C16H12F2N6O3.C16H12FN5O4.C14H10F2N6O/c1-28-18(27)16-13(8-11(19)15(22-16)10-2-3-10)21-17(26)12-4-5-14(24-23-12)25-7-6-20-9-25;1-2-27-17(26)14-10(18)3-4-11(19)15(14)21-16(25)12-5-6-13(23-22-12)24-8-7-20-9-24;17-9-6-11(8(15(27)28)5-12(9)29-16(18,19)20)22-14(26)10-1-2-13(24-23-10)25-4-3-21-7-25;1-23(27)16(26)9-6-10(17)11(18)7-13(9)20-15(25)12-2-3-14(22-21-12)24-5-4-19-8-24;1-26-16(25)9-6-13(23)10(17)7-12(9)19-15(24)11-2-3-14(21-20-11)22-5-4-18-8-22;15-8-5-10(17)12(6-9(8)16)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h4-10H,2-3H2,1H3,(H,21,26);3-9H,2H2,1H3,(H,21,25);1-7H,(H,22,26)(H,27,28);2-8,27H,1H3,(H,20,25);2-8,23H,1H3,(H,19,24);1-7H,17H2,(H,19,23)
• InChIKey: RARCQSCUSATTEY-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 661.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.82
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The IUPAC name of N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 160572038) is N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

What is the SMILES notation for N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The canonical SMILES for N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is CCOC(=O)c1c(F)ccc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.CN(O)C(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(O)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(C2CC2)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Nc1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.O=C(Nc1cc(F)c(OC(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The InChIKey is RARCQSCUSATTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3.C17H13F2N5O3.C16H9F4N5O4.C16H12F2N6O3.C16H12FN5O4.C14H10F2N6O/c1-28-18(27)16-13(8-11(19)15(22-16)10-2-3-10)21-17(26)12-4-5-14(24-23-12)25-7-6-20-9-25;1-2-27-17(26)14-10(18)3-4-11(19)15(14)21-16(25)12-5-6-13(23-22-12)24-8-7-20-9-24;17-9-6-11(8(15(27)28)5-12(9)29-16(18,19)20)22-14(26)10-1-2-13(24-23-10)25-4-3-21-7-25;1-23(27)16(26)9-6-10(17)11(18)7-13(9)20-15(25)12-2-3-14(22-21-12)24-5-4-19-8-24;1-26-16(25)9-6-13(23)10(17)7-12(9)19-15(24)11-2-3-14(21-20-11)22-5-4-18-8-22;15-8-5-10(17)12(6-9(8)16)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h4-10H,2-3H2,1H3,(H,21,26);3-9H,2H2,1H3,(H,21,25);1-7H,(H,22,26)(H,27,28);2-8,27H,1H3,(H,20,25);2-8,23H,1H3,(H,19,24);1-7H,17H2,(H,19,23).

What are the key properties of N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 2214.82 g/mol, XLogP of 12.11, 26 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;N-[4,5-difluoro-2-[hydroxy(methyl)carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 3,6-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoic acid;methyl 6-cyclopropyl-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 160572038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).