2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate

C63H34Cl2F3N25O11 — CID 167615651

About 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate (PubChem CID 167615651) has the molecular formula C63H34Cl2F3N25O11 and a molecular weight of 1445.03 g/mol. Its IUPAC name is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate
• PubChem CID: 167615651
• Molecular Formula: C63H34Cl2F3N25O11
• Molecular Weight: 1445.03 g/mol
• Exact Mass: 1443.22
• IUPAC Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.C#Cc1cc(NC(=O)c2ccn3c(-c4cn[nH]c4)cnc3n2)c(C(=O)O)cc1F.C#Cc1cc2nc(-c3cc(N)c4nnnn4n3)oc(=O)c2cc1F.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccn2c(C#N)cnc2n1
• InChI: InChI=1S/C19H11FN6O3.C16H9Cl2N5O3.C14H8FN7O3.C14H6FN7O2/c1-2-10-5-15(12(18(28)29)6-13(10)20)24-17(27)14-3-4-26-16(9-21-19(26)25-14)11-7-22-23-8-11;1-26-15(25)9-4-10(17)11(18)5-13(9)21-14(24)12-2-3-23-8(6-19)7-20-16(23)22-12;1-2-6-3-10(7(14(24)25)4-8(6)15)17-13(23)11-5-9(16)12-18-20-21-22(12)19-11;1-2-6-3-10-7(4-8(6)15)14(23)24-13(17-10)11-5-9(16)12-18-20-21-22(12)19-11/h1,3-9H,(H,22,23)(H,24,27)(H,28,29);2-5,7H,1H3,(H,21,24);1,3-5H,16H2,(H,17,23)(H,24,25);1,3-5H,16H2
• InChIKey: LRUSJFVQEFDNIO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 508.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.03
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	8
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-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate?

The IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate (CID 167615651) is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate.

What is the SMILES notation for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate?

The canonical SMILES for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate is C#Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.C#Cc1cc(NC(=O)c2ccn3c(-c4cn[nH]c4)cnc3n2)c(C(=O)O)cc1F.C#Cc1cc2nc(-c3cc(N)c4nnnn4n3)oc(=O)c2cc1F.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccn2c(C#N)cnc2n1.

What is the InChIKey of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate?

The InChIKey is LRUSJFVQEFDNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN6O3.C16H9Cl2N5O3.C14H8FN7O3.C14H6FN7O2/c1-2-10-5-15(12(18(28)29)6-13(10)20)24-17(27)14-3-4-26-16(9-21-19(26)25-14)11-7-22-23-8-11;1-26-15(25)9-4-10(17)11(18)5-13(9)21-14(24)12-2-3-23-8(6-19)7-20-16(23)22-12;1-2-6-3-10(7(14(24)25)4-8(6)15)17-13(23)11-5-9(16)12-18-20-21-22(12)19-11;1-2-6-3-10-7(4-8(6)15)14(23)24-13(17-10)11-5-9(16)12-18-20-21-22(12)19-11/h1,3-9H,(H,22,23)(H,24,27)(H,28,29);2-5,7H,1H3,(H,21,24);1,3-5H,16H2,(H,17,23)(H,24,25);1,3-5H,16H2.

What are the key properties of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate?

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate has a molecular weight of 1445.03 g/mol, XLogP of 5.70, 11 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate is sourced from PubChem (CID 167615651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).