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

C132H100Cl2F10N42O26 — CID 160525682

IUPAC4-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
SMILESC.COC(=O)c1c(F)cc(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C#N)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C(F)(F)F)cc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(Cl)c(C)nc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(OC)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H11F4N5O3.C17H14FN5O4.C17H14FN5O3.C17H12N6O3.C16H13ClN6O3.C16H11F2N5O3.C16H12FN5O4.C15H9ClFN5O3.CH4/c1-29-16(28)10-6-9(17(19,20)21)7-11(18)14(10)23-15(27)12-2-3-13(25-24-12)26-5-4-22-8-26;1-26-14-8-13(10(7-11(14)18)17(25)27-2)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23;1-10-7-11(17(25)26-2)14(8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;1-26-17(25)12-8-11(9-18)2-3-13(12)20-16(24)14-4-5-15(22-21-14)23-7-6-19-10-23;1-9-11(17)7-10(16(25)26-2)14(19-9)20-15(24)12-3-4-13(22-21-12)23-6-5-18-8-23;1-26-16(25)14-10(18)6-9(17)7-12(14)20-15(24)11-2-3-13(22-21-11)23-5-4-19-8-23;1-26-13-7-12(9(16(24)25)6-10(13)17)19-15(23)11-2-3-14(21-20-11)22-5-4-18-8-22;16-9-6-12(8(15(24)25)5-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22;/h2-8H,1H3,(H,23,27);3-9H,1-2H3,(H,20,24);3-9H,1-2H3,(H,20,24);2-8,10H,1H3,(H,20,24);3-8H,1-2H3,(H,19,20,24);2-8H,1H3,(H,20,24);2-8H,1H3,(H,19,23)(H,24,25);1-7H,(H,19,23)(H,24,25);1H4
InChIKeyQUVWLKDJVYQQKW-UHFFFAOYSA-N
MW2951.41 g/mol
LogP17.27
Rot. Bonds34

About 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

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 (PubChem CID 160525682) has the molecular formula C132H100Cl2F10N42O26 and a molecular weight of 2951.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160525682
Molecular FormulaC132H100Cl2F10N42O26
Molecular Weight2951.41 g/mol
Exact Mass2948.70
IUPAC Name4-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
SMILESC.COC(=O)c1c(F)cc(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C#N)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C(F)(F)F)cc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(Cl)c(C)nc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(OC)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H11F4N5O3.C17H14FN5O4.C17H14FN5O3.C17H12N6O3.C16H13ClN6O3.C16H11F2N5O3.C16H12FN5O4.C15H9ClFN5O3.CH4/c1-29-16(28)10-6-9(17(19,20)21)7-11(18)14(10)23-15(27)12-2-3-13(25-24-12)26-5-4-22-8-26;1-26-14-8-13(10(7-11(14)18)17(25)27-2)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23;1-10-7-11(17(25)26-2)14(8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;1-26-17(25)12-8-11(9-18)2-3-13(12)20-16(24)14-4-5-15(22-21-14)23-7-6-19-10-23;1-9-11(17)7-10(16(25)26-2)14(19-9)20-15(24)12-3-4-13(22-21-12)23-6-5-18-8-23;1-26-16(25)14-10(18)6-9(17)7-12(14)20-15(24)11-2-3-13(22-21-11)23-5-4-19-8-23;1-26-13-7-12(9(16(24)25)6-10(13)17)19-15(23)11-2-3-14(21-20-11)22-5-4-18-8-22;16-9-6-12(8(15(24)25)5-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22;/h2-8H,1H3,(H,23,27);3-9H,1-2H3,(H,20,24);3-9H,1-2H3,(H,20,24);2-8,10H,1H3,(H,20,24);3-8H,1-2H3,(H,19,20,24);2-8H,1H3,(H,20,24);2-8H,1H3,(H,19,23)(H,24,25);1-7H,(H,19,23)(H,24,25);1H4
InChIKeyQUVWLKDJVYQQKW-UHFFFAOYSA-N
XLogP17.27
TPSA869.14 Ų
H-Bond Donors10
H-Bond Acceptors58
Rotatable Bonds34
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002951.41
LogP ≤ 517.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[2-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013454
5-Chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-cyclopropyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-(difluoromethoxy)-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoic acid;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoic acid;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoic acid
CID 157527933
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
3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-2-(trifluoromethyl)-1H-quinolin-4-one;3-benzyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-(1-methylimidazol-2-yl)quinoline-4-carbonitrile;1-[4-[[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-pyridin-3-ylmethanol;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
CID 158127840
7-Chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one
CID 158716645
[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)-1H-quinolin-4-one;3-benzyl-2-(1,1-difluoroethyl)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-4-carbonitrile;3-benzyl-2-(1,1-difluoroethyl)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-quinolin-4-one;[3-benzyl-2-(1,1-difluoroethyl)-4-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[3-benzyl-2-(1,1-difluoroethyl)-4-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 159025998
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-(3-chlorophenyl)-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyrazin-2-amine;6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-N-(3-methoxyphenyl)pyrazin-2-amine;4-[[6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyrazin-2-yl]amino]benzonitrile;N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;methyl 4-[[6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyrazin-2-yl]amino]benzoate
CID 162164609
5-Fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid;methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
CID 157837236
Methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,4-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate
CID 157863806
N-(2-carbamoyl-4,5-difluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid;methyl 4-bromo-5-chloro-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate
CID 157871006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COC(=O)c1c(F)cc(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C#N)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C(F)(F)F)cc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(Cl)c(C)nc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(OC)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 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?
The InChIKey is QUVWLKDJVYQQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5O3.C17H14FN5O4.C17H14FN5O3.C17H12N6O3.C16H13ClN6O3.C16H11F2N5O3.C16H12FN5O4.C15H9ClFN5O3.CH4/c1-29-16(28)10-6-9(17(19,20)21)7-11(18)14(10)23-15(27)12-2-3-13(25-24-12)26-5-4-22-8-26;1-26-14-8-13(10(7-11(14)18)17(25)27-2)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23;1-10-7-11(17(25)26-2)14(8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;1-26-17(25)12-8-11(9-18)2-3-13(12)20-16(24)14-4-5-15(22-21-14)23-7-6-19-10-23;1-9-11(17)7-10(16(25)26-2)14(19-9)20-15(24)12-3-4-13(22-21-12)23-6-5-18-8-23;1-26-16(25)14-10(18)6-9(17)7-12(14)20-15(24)11-2-3-13(22-21-11)23-5-4-19-8-23;1-26-13-7-12(9(16(24)25)6-10(13)17)19-15(23)11-2-3-14(21-20-11)22-5-4-18-8-22;16-9-6-12(8(15(24)25)5-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22;/h2-8H,1H3,(H,23,27);3-9H,1-2H3,(H,20,24);3-9H,1-2H3,(H,20,24);2-8,10H,1H3,(H,20,24);3-8H,1-2H3,(H,19,20,24);2-8H,1H3,(H,20,24);2-8H,1H3,(H,19,23)(H,24,25);1-7H,(H,19,23)(H,24,25);1H4.
What are the key properties of 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?
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 has a molecular weight of 2951.41 g/mol, XLogP of 17.27, 34 rotatable bonds, 10 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160525682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).