4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid

C57H42F3N15O12 — CID 167562007

IUPAC4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid
SMILESC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)OC(=O)OCC)cc1F.C=Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.CC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C22H18FN5O6.C18H12FN5O3.C17H12FN5O3/c1-4-14-10-18(15(11-16(14)23)21(30)33-13(3)34-22(31)32-5-2)25-20(29)17-6-7-19(27-26-17)28-9-8-24-12-28;1-2-3-11-8-15(12(18(26)27)9-13(11)19)21-17(25)14-4-5-16(23-22-14)24-7-6-20-10-24;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23/h1,6-13H,5H2,2-3H3,(H,25,29);4-10H,1H3,(H,21,25)(H,26,27);2-9H,1H2,(H,20,24)(H,25,26)
InChIKeyDUAPZULLVYTAFC-UHFFFAOYSA-N
MW1186.05 g/mol
LogP7.23
Rot. Bonds16

About 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid

4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid (PubChem CID 167562007) has the molecular formula C57H42F3N15O12 and a molecular weight of 1186.05 g/mol. Its IUPAC name is 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid.

Molecular Properties

Compound Name4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid
PubChem CID167562007
Molecular FormulaC57H42F3N15O12
Molecular Weight1186.05 g/mol
Exact Mass1185.31
IUPAC Name4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid
SMILESC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)OC(=O)OCC)cc1F.C=Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.CC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C22H18FN5O6.C18H12FN5O3.C17H12FN5O3/c1-4-14-10-18(15(11-16(14)23)21(30)33-13(3)34-22(31)32-5-2)25-20(29)17-6-7-19(27-26-17)28-9-8-24-12-28;1-2-3-11-8-15(12(18(26)27)9-13(11)19)21-17(25)14-4-5-16(23-22-14)24-7-6-20-10-24;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23/h1,6-13H,5H2,2-3H3,(H,25,29);4-10H,1H3,(H,21,25)(H,26,27);2-9H,1H2,(H,20,24)(H,25,26)
InChIKeyDUAPZULLVYTAFC-UHFFFAOYSA-N
XLogP7.23
TPSA354.53 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.05
LogP ≤ 57.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752048
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid
CID 162752123
5-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 162752156
4-[3-[4-Ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752313
4-Fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
CID 162752337
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
4-[3-[3-Carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013211
4-[3-[4-Carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013212
4-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013219
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013236
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013243
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013251

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid?
The IUPAC name of 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid (CID 167562007) is 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid.
What is the SMILES notation for 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid?
The canonical SMILES for 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)OC(=O)OCC)cc1F.C=Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.CC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid?
The InChIKey is DUAPZULLVYTAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O6.C18H12FN5O3.C17H12FN5O3/c1-4-14-10-18(15(11-16(14)23)21(30)33-13(3)34-22(31)32-5-2)25-20(29)17-6-7-19(27-26-17)28-9-8-24-12-28;1-2-3-11-8-15(12(18(26)27)9-13(11)19)21-17(25)14-4-5-16(23-22-14)24-7-6-20-10-24;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23/h1,6-13H,5H2,2-3H3,(H,25,29);4-10H,1H3,(H,21,25)(H,26,27);2-9H,1H2,(H,20,24)(H,25,26).
What are the key properties of 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid?
4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid has a molecular weight of 1186.05 g/mol, XLogP of 7.23, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;1-ethoxycarbonyloxyethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-prop-1-ynylbenzoic acid is sourced from PubChem (CID 167562007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).