6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate

C61H38Cl3F2N23O13 — CID 167634387

About 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate

6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate (PubChem CID 167634387) has the molecular formula C61H38Cl3F2N23O13 and a molecular weight of 1445.48 g/mol. Its IUPAC name is 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate
• PubChem CID: 167634387
• Molecular Formula: C61H38Cl3F2N23O13
• Molecular Weight: 1445.48 g/mol
• Exact Mass: 1443.21
• IUPAC Name: 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)nc1Cl.C#Cc1cc(NC(=O)c2cn(-c3cn[nH]c3)nn2)c(C(=O)O)cc1F.C#Cc1cc(NC(=O)c2cn(-c3cn[nH]c3)nn2)c(C(=O)OC)cc1F.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nc(-c2cn[nH]c2)no1
• InChI: InChI=1S/C16H9ClN6O3.C16H11FN6O3.C15H9FN6O3.C14H9Cl2N5O4/c1-2-8-5-12(13(16(25)26)21-14(8)17)20-15(24)11-4-3-10(22-23-11)9-6-18-19-7-9;1-3-9-4-13(11(5-12(9)17)16(25)26-2)20-15(24)14-8-23(22-21-14)10-6-18-19-7-10;1-2-8-3-12(10(15(24)25)4-11(8)16)19-14(23)13-7-22(21-20-13)9-5-17-18-6-9;1-24-14(23)7-2-8(15)9(16)3-10(7)19-12(22)13-20-11(21-25-13)6-4-17-18-5-6/h1,3-7H,(H,18,19)(H,20,24)(H,25,26);1,4-8H,2H3,(H,18,19)(H,20,24);1,3-7H,(H,17,18)(H,19,23)(H,24,25);2-5H,1H3,(H,17,18)(H,19,22)
• InChIKey: OGMKMRJBEFMDAD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 497.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.48
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate?

The IUPAC name of 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate (CID 167634387) is 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate.

What is the SMILES notation for 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate?

The canonical SMILES for 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate is C#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)nc1Cl.C#Cc1cc(NC(=O)c2cn(-c3cn[nH]c3)nn2)c(C(=O)O)cc1F.C#Cc1cc(NC(=O)c2cn(-c3cn[nH]c3)nn2)c(C(=O)OC)cc1F.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nc(-c2cn[nH]c2)no1.

What is the InChIKey of 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate?

The InChIKey is OGMKMRJBEFMDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN6O3.C16H11FN6O3.C15H9FN6O3.C14H9Cl2N5O4/c1-2-8-5-12(13(16(25)26)21-14(8)17)20-15(24)11-4-3-10(22-23-11)9-6-18-19-7-9;1-3-9-4-13(11(5-12(9)17)16(25)26-2)20-15(24)14-8-23(22-21-14)10-6-18-19-7-10;1-2-8-3-12(10(15(24)25)4-11(8)16)19-14(23)13-7-22(21-20-13)9-5-17-18-6-9;1-24-14(23)7-2-8(15)9(16)3-10(7)19-12(22)13-20-11(21-25-13)6-4-17-18-5-6/h1,3-7H,(H,18,19)(H,20,24)(H,25,26);1,4-8H,2H3,(H,18,19)(H,20,24);1,3-7H,(H,17,18)(H,19,23)(H,24,25);2-5H,1H3,(H,17,18)(H,19,22).

What are the key properties of 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate?

6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate has a molecular weight of 1445.48 g/mol, XLogP of 6.86, 16 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-ethynyl-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole-5-carbonyl]amino]benzoate;methyl 4-ethynyl-5-fluoro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 167634387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).