ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C64H55ClF2N16O11 — CID 167533009

About ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 167533009) has the molecular formula C64H55ClF2N16O11 and a molecular weight of 1297.69 g/mol. Its IUPAC name is ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• PubChem CID: 167533009
• Molecular Formula: C64H55ClF2N16O11
• Molecular Weight: 1297.69 g/mol
• Exact Mass: 1296.39
• IUPAC Name: ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)C)cc1F.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(OC(=O)C(C)C)C(C)C)cc1F.CC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCC)nc1Cl
• InChI: InChI=1S/C25H24FN5O5.C20H16FN5O3.C19H15ClN6O3/c1-6-16-11-20(28-22(32)19-7-8-21(30-29-19)31-10-9-27-13-31)17(12-18(16)26)24(34)36-25(15(4)5)35-23(33)14(2)3;1-4-13-9-17(14(10-15(13)21)20(28)29-12(2)3)23-19(27)16-5-6-18(25-24-16)26-8-7-22-11-26;1-3-5-12-10-14(16(23-17(12)20)19(28)29-4-2)22-18(27)13-6-7-15(25-24-13)26-9-8-21-11-26/h1,7-15,25H,2-5H3,(H,28,32);1,5-12H,2-3H3,(H,23,27);6-11H,4H2,1-2H3,(H,22,27)
• InChIKey: AFLLTYNBWOOWKJ-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 336.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.69
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The IUPAC name of ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 167533009) is ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

What is the SMILES notation for ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The canonical SMILES for ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)C)cc1F.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(OC(=O)C(C)C)C(C)C)cc1F.CC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCC)nc1Cl.

What is the InChIKey of ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The InChIKey is AFLLTYNBWOOWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5.C20H16FN5O3.C19H15ClN6O3/c1-6-16-11-20(28-22(32)19-7-8-21(30-29-19)31-10-9-27-13-31)17(12-18(16)26)24(34)36-25(15(4)5)35-23(33)14(2)3;1-4-13-9-17(14(10-15(13)21)20(28)29-12(2)3)23-19(27)16-5-6-18(25-24-16)26-8-7-22-11-26;1-3-5-12-10-14(16(23-17(12)20)19(28)29-4-2)22-18(27)13-6-7-15(25-24-13)26-9-8-21-11-26/h1,7-15,25H,2-5H3,(H,28,32);1,5-12H,2-3H3,(H,23,27);6-11H,4H2,1-2H3,(H,22,27).

What are the key properties of ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 1297.69 g/mol, XLogP of 8.48, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 167533009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).