4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid

C28H19BrN4O3 — CID 176682630

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1-c1cccnn1
InChIInChI=1S/C28H19BrN4O3/c1-16-25(21-15-19(29)10-12-23(21)31-26(16)17-6-3-2-4-7-17)27(34)32-22-11-9-18(28(35)36)14-20(22)24-8-5-13-30-33-24/h2-15H,1H3,(H,32,34)(H,35,36)
InChIKeyRUHQWCFSBGRPLC-UHFFFAOYSA-N
MW539.39 g/mol
LogP6.38
Rot. Bonds5

About 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid (PubChem CID 176682630) has the molecular formula C28H19BrN4O3 and a molecular weight of 539.39 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid
PubChem CID176682630
Molecular FormulaC28H19BrN4O3
Molecular Weight539.39 g/mol
Exact Mass538.06
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1-c1cccnn1
InChIInChI=1S/C28H19BrN4O3/c1-16-25(21-15-19(29)10-12-23(21)31-26(16)17-6-3-2-4-7-17)27(34)32-22-11-9-18(28(35)36)14-20(22)24-8-5-13-30-33-24/h2-15H,1H3,(H,32,34)(H,35,36)
InChIKeyRUHQWCFSBGRPLC-UHFFFAOYSA-N
XLogP6.38
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
CID 118947974
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
CID 176682519
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
CID 118948481
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid
CID 176682537
ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate
CID 118948179
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403
4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid
CID 118948447
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid
CID 130405594
ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate
CID 153407898
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate
CID 137371071
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
N-(4-bromo-2-fluorophenyl)-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 4617189

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid (CID 176682630) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1-c1cccnn1.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid?
The InChIKey is RUHQWCFSBGRPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN4O3/c1-16-25(21-15-19(29)10-12-23(21)31-26(16)17-6-3-2-4-7-17)27(34)32-22-11-9-18(28(35)36)14-20(22)24-8-5-13-30-33-24/h2-15H,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid has a molecular weight of 539.39 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid is sourced from PubChem (CID 176682630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).