5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid

C54H36ClF2N15O9 — CID 167538924

IUPAC5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid
SMILESC#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)cc1Cl.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)CCCO)cc1F.C#Cc1cc(NC(=O)c2cnc(-n3ccnc3)nc2)c(C(=O)O)cc1F
InChIInChI=1S/C20H16FN5O3.C17H10ClN5O3.C17H10FN5O3/c1-2-13-10-17(14(11-15(13)21)18(28)4-3-9-27)23-20(29)16-5-6-19(25-24-16)26-8-7-22-12-26;1-2-9-5-15(11(17(25)26)6-12(9)18)21-16(24)14-4-3-13(22-23-14)10-7-19-20-8-10;1-2-10-5-14(12(16(25)26)6-13(10)18)22-15(24)11-7-20-17(21-8-11)23-4-3-19-9-23/h1,5-8,10-12,27H,3-4,9H2,(H,23,29);1,3-8H,(H,19,20)(H,21,24)(H,25,26);1,3-9H,(H,22,24)(H,25,26)
InChIKeyAXJUBGRJVZMLBC-UHFFFAOYSA-N
MW1112.43 g/mol
LogP6.18
Rot. Bonds15

About 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid

5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid (PubChem CID 167538924) has the molecular formula C54H36ClF2N15O9 and a molecular weight of 1112.43 g/mol. Its IUPAC name is 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid
PubChem CID167538924
Molecular FormulaC54H36ClF2N15O9
Molecular Weight1112.43 g/mol
Exact Mass1111.25
IUPAC Name5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid
SMILESC#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)cc1Cl.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)CCCO)cc1F.C#Cc1cc(NC(=O)c2cnc(-n3ccnc3)nc2)c(C(=O)O)cc1F
InChIInChI=1S/C20H16FN5O3.C17H10ClN5O3.C17H10FN5O3/c1-2-13-10-17(14(11-15(13)21)18(28)4-3-9-27)23-20(29)16-5-6-19(25-24-16)26-8-7-22-12-26;1-2-9-5-15(11(17(25)26)6-12(9)18)21-16(24)14-4-3-13(22-23-14)10-7-19-20-8-10;1-2-10-5-14(12(16(25)26)6-13(10)18)22-15(24)11-7-20-17(21-8-11)23-4-3-19-9-23/h1,5-8,10-12,27H,3-4,9H2,(H,23,29);1,3-8H,(H,19,20)(H,21,24)(H,25,26);1,3-9H,(H,22,24)(H,25,26)
InChIKeyAXJUBGRJVZMLBC-UHFFFAOYSA-N
XLogP6.18
TPSA340.86 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001112.43
LogP ≤ 56.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

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
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 167013427
4-[3-[4-Carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013631
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 162752247
5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid
CID 167013270
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752122
4-[3-[4-Carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752400
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169551024
4-chloro-2-(4-fluorophenyl)quinoline-7-carboxylic acid;4-chloro-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide;2-(4-fluorophenyl)-4-imidazol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 161779653
4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde
CID 162752019
4-[3-[4-Carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013224
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013260

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid?
The IUPAC name of 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid (CID 167538924) is 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid is C#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)cc1Cl.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)CCCO)cc1F.C#Cc1cc(NC(=O)c2cnc(-n3ccnc3)nc2)c(C(=O)O)cc1F.
What is the InChIKey of 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid?
The InChIKey is AXJUBGRJVZMLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3.C17H10ClN5O3.C17H10FN5O3/c1-2-13-10-17(14(11-15(13)21)18(28)4-3-9-27)23-20(29)16-5-6-19(25-24-16)26-8-7-22-12-26;1-2-9-5-15(11(17(25)26)6-12(9)18)21-16(24)14-4-3-13(22-23-14)10-7-19-20-8-10;1-2-10-5-14(12(16(25)26)6-13(10)18)22-15(24)11-7-20-17(21-8-11)23-4-3-19-9-23/h1,5-8,10-12,27H,3-4,9H2,(H,23,29);1,3-8H,(H,19,20)(H,21,24)(H,25,26);1,3-9H,(H,22,24)(H,25,26).
What are the key properties of 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid?
5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid has a molecular weight of 1112.43 g/mol, XLogP of 6.18, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethynyl-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;N-[5-ethynyl-4-fluoro-2-(4-hydroxybutanoyl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-ethynyl-5-fluoro-2-[(2-imidazol-1-ylpyrimidine-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167538924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).