2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid

C144H135BrF6N14O26 — CID 157132932

IUPAC2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
SMILESCc1ccc(C(F)(F)F)n1-c1ccccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)CCc2cccc(C(=O)O)c2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3ccccc3C(=O)O)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccnc3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(CCCc2ccc(C(=O)O)cc2)ccc1C(=O)O.O=C(O)c1ccccc1-n1c(Br)ccc1C(F)(F)F
InChIInChI=1S/2C25H25N3O5.C23H24N4O3.C23H21NO5.C23H23NO4.C13H10F3NO2.C12H7BrF3NO2/c1-16-6-7-17(2)28(16)22-15-18(8-9-21(22)25(32)33)23(29)27-12-10-26(11-13-27)20-5-3-4-19(14-20)24(30)31;1-16-7-8-17(2)28(16)22-15-18(9-10-20(22)25(32)33)23(29)27-13-11-26(12-14-27)21-6-4-3-5-19(21)24(30)31;1-16-5-6-17(2)27(16)21-14-18(7-8-20(21)23(29)30)22(28)26-12-10-25(11-13-26)19-4-3-9-24-15-19;1-14-6-7-15(2)24(14)20-13-17(9-10-19(20)23(28)29)21(25)11-8-16-4-3-5-18(12-16)22(26)27;1-15-6-7-16(2)24(15)21-14-18(10-13-20(21)23(27)28)5-3-4-17-8-11-19(12-9-17)22(25)26;1-8-6-7-11(13(14,15)16)17(8)10-5-3-2-4-9(10)12(18)19;13-10-6-5-9(12(14,15)16)17(10)8-4-2-1-3-7(8)11(18)19/h3-9,14-15H,10-13H2,1-2H3,(H,30,31)(H,32,33);3-10,15H,11-14H2,1-2H3,(H,30,31)(H,32,33);3-9,14-15H,10-13H2,1-2H3,(H,29,30);3-7,9-10,12-13H,8,11H2,1-2H3,(H,26,27)(H,28,29);6-14H,3-5H2,1-2H3,(H,25,26)(H,27,28);2-7H,1H3,(H,18,19);1-6H,(H,18,19)
InChIKeyAJHANGWKROAMTQ-UHFFFAOYSA-N
MW2671.63 g/mol
LogP26.49
Rot. Bonds32

About 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid

2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (PubChem CID 157132932) has the molecular formula C144H135BrF6N14O26 and a molecular weight of 2671.63 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
PubChem CID157132932
Molecular FormulaC144H135BrF6N14O26
Molecular Weight2671.63 g/mol
Exact Mass2668.88
IUPAC Name2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
SMILESCc1ccc(C(F)(F)F)n1-c1ccccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)CCc2cccc(C(=O)O)c2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3ccccc3C(=O)O)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccnc3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(CCCc2ccc(C(=O)O)cc2)ccc1C(=O)O.O=C(O)c1ccccc1-n1c(Br)ccc1C(F)(F)F
InChIInChI=1S/2C25H25N3O5.C23H24N4O3.C23H21NO5.C23H23NO4.C13H10F3NO2.C12H7BrF3NO2/c1-16-6-7-17(2)28(16)22-15-18(8-9-21(22)25(32)33)23(29)27-12-10-26(11-13-27)20-5-3-4-19(14-20)24(30)31;1-16-7-8-17(2)28(16)22-15-18(9-10-20(22)25(32)33)23(29)27-13-11-26(12-14-27)21-6-4-3-5-19(21)24(30)31;1-16-5-6-17(2)27(16)21-14-18(7-8-20(21)23(29)30)22(28)26-12-10-25(11-13-26)19-4-3-9-24-15-19;1-14-6-7-15(2)24(14)20-13-17(9-10-19(20)23(28)29)21(25)11-8-16-4-3-5-18(12-16)22(26)27;1-15-6-7-16(2)24(15)21-14-18(10-13-20(21)23(27)28)5-3-4-17-8-11-19(12-9-17)22(25)26;1-8-6-7-11(13(14,15)16)17(8)10-5-3-2-4-9(10)12(18)19;13-10-6-5-9(12(14,15)16)17(10)8-4-2-1-3-7(8)11(18)19/h3-9,14-15H,10-13H2,1-2H3,(H,30,31)(H,32,33);3-10,15H,11-14H2,1-2H3,(H,30,31)(H,32,33);3-9,14-15H,10-13H2,1-2H3,(H,29,30);3-7,9-10,12-13H,8,11H2,1-2H3,(H,26,27)(H,28,29);6-14H,3-5H2,1-2H3,(H,25,26)(H,27,28);2-7H,1H3,(H,18,19);1-6H,(H,18,19)
InChIKeyAJHANGWKROAMTQ-UHFFFAOYSA-N
XLogP26.49
TPSA545.42 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002671.63
LogP ≤ 526.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid with MolForge

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Related Compounds

N-(4-acetylphenyl)-2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide;1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-[1-[2-(dimethylamino)-2-oxoethyl]pyrrol-3-yl]indole-6-carboxylic acid;1-[2-(dimethylamino)ethyl]-N-(2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 158162396

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (CID 157132932) is 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is Cc1ccc(C(F)(F)F)n1-c1ccccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)CCc2cccc(C(=O)O)c2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3ccccc3C(=O)O)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccnc3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(CCCc2ccc(C(=O)O)cc2)ccc1C(=O)O.O=C(O)c1ccccc1-n1c(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The InChIKey is AJHANGWKROAMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25N3O5.C23H24N4O3.C23H21NO5.C23H23NO4.C13H10F3NO2.C12H7BrF3NO2/c1-16-6-7-17(2)28(16)22-15-18(8-9-21(22)25(32)33)23(29)27-12-10-26(11-13-27)20-5-3-4-19(14-20)24(30)31;1-16-7-8-17(2)28(16)22-15-18(9-10-20(22)25(32)33)23(29)27-13-11-26(12-14-27)21-6-4-3-5-19(21)24(30)31;1-16-5-6-17(2)27(16)21-14-18(7-8-20(21)23(29)30)22(28)26-12-10-25(11-13-26)19-4-3-9-24-15-19;1-14-6-7-15(2)24(14)20-13-17(9-10-19(20)23(28)29)21(25)11-8-16-4-3-5-18(12-16)22(26)27;1-15-6-7-16(2)24(15)21-14-18(10-13-20(21)23(27)28)5-3-4-17-8-11-19(12-9-17)22(25)26;1-8-6-7-11(13(14,15)16)17(8)10-5-3-2-4-9(10)12(18)19;13-10-6-5-9(12(14,15)16)17(10)8-4-2-1-3-7(8)11(18)19/h3-9,14-15H,10-13H2,1-2H3,(H,30,31)(H,32,33);3-10,15H,11-14H2,1-2H3,(H,30,31)(H,32,33);3-9,14-15H,10-13H2,1-2H3,(H,29,30);3-7,9-10,12-13H,8,11H2,1-2H3,(H,26,27)(H,28,29);6-14H,3-5H2,1-2H3,(H,25,26)(H,27,28);2-7H,1H3,(H,18,19);1-6H,(H,18,19).
What are the key properties of 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 2671.63 g/mol, XLogP of 26.49, 32 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid;4-[4-(2-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperazine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(3-carboxyphenyl)propanoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[3-(4-carboxyphenyl)propyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid;2-[2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 157132932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).