2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate

C56H40Cl2F5N23O13 — CID 167579512

IUPAC2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)N1CCn2cncc2C1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccn2c(C#N)cnc2n1.COc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.Nc1cc2nnnn2nc1C(=O)Nc1cc(Cl)c(Cl)cc1C(=O)O
InChIInChI=1S/C16H9F2N5O3.C15H14F2N4O3.C13H10FN7O4.C12H7Cl2N7O3/c1-26-15(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;1-24-14(22)10-4-11(16)12(17)5-13(10)19-15(23)20-2-3-21-8-18-6-9(21)7-20;1-25-10-4-8(5(13(23)24)2-6(10)14)16-12(22)9-3-7(15)11-17-19-20-21(11)18-9;13-5-1-4(12(23)24)8(2-6(5)14)16-11(22)10-7(15)3-9-17-19-20-21(9)18-10/h2-5,7H,1H3,(H,21,24);4-6,8H,2-3,7H2,1H3,(H,19,23);2-4H,15H2,1H3,(H,16,22)(H,23,24);1-3H,15H2,(H,16,22)(H,23,24)
InChIKeyGZIVNKGKXBVKJW-UHFFFAOYSA-N
MW1408.98 g/mol
LogP5.47
Rot. Bonds12

About 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate

2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate (PubChem CID 167579512) has the molecular formula C56H40Cl2F5N23O13 and a molecular weight of 1408.98 g/mol. Its IUPAC name is 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate.

Molecular Properties

Compound Name2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate
PubChem CID167579512
Molecular FormulaC56H40Cl2F5N23O13
Molecular Weight1408.98 g/mol
Exact Mass1407.25
IUPAC Name2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)N1CCn2cncc2C1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccn2c(C#N)cnc2n1.COc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.Nc1cc2nnnn2nc1C(=O)Nc1cc(Cl)c(Cl)cc1C(=O)O
InChIInChI=1S/C16H9F2N5O3.C15H14F2N4O3.C13H10FN7O4.C12H7Cl2N7O3/c1-26-15(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;1-24-14(22)10-4-11(16)12(17)5-13(10)19-15(23)20-2-3-21-8-18-6-9(21)7-20;1-25-10-4-8(5(13(23)24)2-6(10)14)16-12(22)9-3-7(15)11-17-19-20-21(11)18-9;13-5-1-4(12(23)24)8(2-6(5)14)16-11(22)10-7(15)3-9-17-19-20-21(9)18-10/h2-5,7H,1H3,(H,21,24);4-6,8H,2-3,7H2,1H3,(H,19,23);2-4H,15H2,1H3,(H,16,22)(H,23,24);1-3H,15H2,(H,16,22)(H,23,24)
InChIKeyGZIVNKGKXBVKJW-UHFFFAOYSA-N
XLogP5.47
TPSA491.85 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001408.98
LogP ≤ 55.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate with MolForge

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Related Compounds

4-Chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,4-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate
CID 157674618
4,5-dichloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methyl-4-(trifluoromethyl)benzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
CID 157724411
N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 159890544
4-Chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid;methane;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-3-carboxylate;methyl 5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,4-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate
CID 160525682
4,5-dichloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;6-imidazol-1-yl-N-[2-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]pyridazine-3-carboxamide;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methyl-4-(trifluoromethyl)benzoic acid;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
CID 160975533
N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate
CID 161022729
2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate
CID 167575591
5-(3,4-dichlorophenyl)-N-(3-hydroxyphenyl)-1,2-oxazole-3-carboxamide;ethyl 7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;1-(5-ethyl-1,2-oxazol-3-yl)-2-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]ethanone;2-(4-fluorophenyl)-7-methylindolizine;2-(4-methoxyphenyl)-8-methylimidazo[1,2-a]pyridine;2-(4-methylphenyl)-3H-quinazolin-4-one;[2-(morpholine-4-carbonyl)phenyl]methyl N-(2-phenylethyl)carbamate
CID 167610922
2-[(8-Aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167610992
2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate
CID 167624804
2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate
CID 167636557
2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate
CID 167678508

Frequently Asked Questions

What is the IUPAC name of 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate?
The IUPAC name of 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate (CID 167579512) is 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate.
What is the SMILES notation for 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate?
The canonical SMILES for 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)N1CCn2cncc2C1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccn2c(C#N)cnc2n1.COc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.Nc1cc2nnnn2nc1C(=O)Nc1cc(Cl)c(Cl)cc1C(=O)O.
What is the InChIKey of 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate?
The InChIKey is GZIVNKGKXBVKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N5O3.C15H14F2N4O3.C13H10FN7O4.C12H7Cl2N7O3/c1-26-15(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;1-24-14(22)10-4-11(16)12(17)5-13(10)19-15(23)20-2-3-21-8-18-6-9(21)7-20;1-25-10-4-8(5(13(23)24)2-6(10)14)16-12(22)9-3-7(15)11-17-19-20-21(11)18-9;13-5-1-4(12(23)24)8(2-6(5)14)16-11(22)10-7(15)3-9-17-19-20-21(9)18-10/h2-5,7H,1H3,(H,21,24);4-6,8H,2-3,7H2,1H3,(H,19,23);2-4H,15H2,1H3,(H,16,22)(H,23,24);1-3H,15H2,(H,16,22)(H,23,24).
What are the key properties of 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate?
2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate has a molecular weight of 1408.98 g/mol, XLogP of 5.47, 12 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;methyl 2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-difluorobenzoate;methyl 2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonylamino)-4,5-difluorobenzoate is sourced from PubChem (CID 167579512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).