methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate

C52H35ClF3N15O9 — CID 167555982

About methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate

methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 167555982) has the molecular formula C52H35ClF3N15O9 and a molecular weight of 1106.39 g/mol. Its IUPAC name is methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate
• PubChem CID: 167555982
• Molecular Formula: C52H35ClF3N15O9
• Molecular Weight: 1106.39 g/mol
• Exact Mass: 1105.24
• IUPAC Name: methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2cnc(-c3cn[nH]c3)cn2)c(C(=O)OC)cc1F.C#Cc1cc(NC(=O)c2ncc(-c3cn[nH]c3)cn2)c(C(=O)OC)cc1F.COC(=O)c1cc(Cl)c(F)cc1NC(=O)c1ccc(-c2cn[nH]c2)nn1
• InChI: InChI=1S/2C18H12FN5O3.C16H11ClFN5O3/c1-3-10-4-15(13(5-14(10)19)18(26)27-2)24-17(25)16-20-6-11(7-21-16)12-8-22-23-9-12;1-3-10-4-14(12(5-13(10)19)18(26)27-2)24-17(25)16-9-20-15(8-21-16)11-6-22-23-7-11;1-26-16(25)9-4-10(17)11(18)5-14(9)21-15(24)13-3-2-12(22-23-13)8-6-19-20-7-8/h2*1,4-9H,2H3,(H,22,23)(H,24,25);2-7H,1H3,(H,19,20)(H,21,24)
• InChIKey: DADBCRQNRHCVEF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 329.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1106.39
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate (CID 167555982) is methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate?

The canonical SMILES for methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate is C#Cc1cc(NC(=O)c2cnc(-c3cn[nH]c3)cn2)c(C(=O)OC)cc1F.C#Cc1cc(NC(=O)c2ncc(-c3cn[nH]c3)cn2)c(C(=O)OC)cc1F.COC(=O)c1cc(Cl)c(F)cc1NC(=O)c1ccc(-c2cn[nH]c2)nn1.

What is the InChIKey of methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate?

The InChIKey is DADBCRQNRHCVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12FN5O3.C16H11ClFN5O3/c1-3-10-4-15(13(5-14(10)19)18(26)27-2)24-17(25)16-20-6-11(7-21-16)12-8-22-23-9-12;1-3-10-4-14(12(5-13(10)19)18(26)27-2)24-17(25)16-9-20-15(8-21-16)11-6-22-23-7-11;1-26-16(25)9-4-10(17)11(18)5-14(9)21-15(24)13-3-2-12(22-23-13)8-6-19-20-7-8/h2*1,4-9H,2H3,(H,22,23)(H,24,25);2-7H,1H3,(H,19,20)(H,21,24).

What are the key properties of methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate?

methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 1106.39 g/mol, XLogP of 6.75, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-4-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrazine-2-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[5-(1H-pyrazol-4-yl)pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 167555982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).