2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate

C63H40Cl2F3N25O12 — CID 167623406

About 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate

2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate (PubChem CID 167623406) has the molecular formula C63H40Cl2F3N25O12 and a molecular weight of 1467.08 g/mol. Its IUPAC name is 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate
• PubChem CID: 167623406
• Molecular Formula: C63H40Cl2F3N25O12
• Molecular Weight: 1467.08 g/mol
• Exact Mass: 1465.26
• IUPAC Name: 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2cc(N)n3cnnc3n2)c(C(=O)O)cc1F.C#Cc1cc(NC(=O)c2cc(N)nn3nnnc23)c(C(=O)OC)cc1F.C#Cc1cc(NC(=O)c2ccn3c(-c4cn[nH]c4)cnc3n2)c(C(=O)OC)cc1F.Nc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2C(=O)O)nn2nncc12
• InChI: InChI=1S/C20H13FN6O3.C15H10FN7O3.C15H9FN6O3.C13H8Cl2N6O3/c1-3-11-6-16(13(7-14(11)21)19(29)30-2)25-18(28)15-4-5-27-17(10-22-20(27)26-15)12-8-23-24-9-12;1-3-7-4-11(8(5-10(7)16)15(25)26-2)18-14(24)9-6-12(17)20-23-13(9)19-21-22-23;1-2-7-3-10(8(14(24)25)4-9(7)16)19-13(23)11-5-12(17)22-6-18-21-15(22)20-11;14-6-1-5(13(23)24)9(2-7(6)15)18-12(22)10-3-8(16)11-4-17-20-21(11)19-10/h1,4-10H,2H3,(H,23,24)(H,25,28);1,4-6H,2H3,(H2,17,20)(H,18,24);1,3-6H,17H2,(H,19,23)(H,24,25);1-4H,16H2,(H,18,22)(H,23,24)
• InChIKey: MTHNXGKHNSAXDX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 522.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1467.08
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate?

The IUPAC name of 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate (CID 167623406) is 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate.

What is the SMILES notation for 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate?

The canonical SMILES for 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate is C#Cc1cc(NC(=O)c2cc(N)n3cnnc3n2)c(C(=O)O)cc1F.C#Cc1cc(NC(=O)c2cc(N)nn3nnnc23)c(C(=O)OC)cc1F.C#Cc1cc(NC(=O)c2ccn3c(-c4cn[nH]c4)cnc3n2)c(C(=O)OC)cc1F.Nc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2C(=O)O)nn2nncc12.

What is the InChIKey of 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate?

The InChIKey is MTHNXGKHNSAXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6O3.C15H10FN7O3.C15H9FN6O3.C13H8Cl2N6O3/c1-3-11-6-16(13(7-14(11)21)19(29)30-2)25-18(28)15-4-5-27-17(10-22-20(27)26-15)12-8-23-24-9-12;1-3-7-4-11(8(5-10(7)16)15(25)26-2)18-14(24)9-6-12(17)20-23-13(9)19-21-22-23;1-2-7-3-10(8(14(24)25)4-9(7)16)19-13(23)11-5-12(17)22-6-18-21-15(22)20-11;14-6-1-5(13(23)24)9(2-7(6)15)18-12(22)10-3-8(16)11-4-17-20-21(11)19-10/h1,4-10H,2H3,(H,23,24)(H,25,28);1,4-6H,2H3,(H2,17,20)(H,18,24);1,3-6H,17H2,(H,19,23)(H,24,25);1-4H,16H2,(H,18,22)(H,23,24).

What are the key properties of 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate?

2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate has a molecular weight of 1467.08 g/mol, XLogP of 5.28, 13 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate is sourced from PubChem (CID 167623406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).