2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)

C94H66ClFN16O8 — CID 158788283

IUPAC2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)
SMILESCc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.O=C(O)c1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)ccc1Cl.O=C(O)c1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)ccc1F
InChIInChI=1S/2C24H18N4O2.C23H15ClN4O2.C23H15FN4O2/c2*1-14-7-8-16(13-19(14)24(29)30)20-21(17-9-11-25-23-18(17)10-12-26-23)28-22(27-20)15-5-3-2-4-6-15;2*24-18-7-6-14(12-17(18)23(29)30)19-20(15-8-10-25-22-16(15)9-11-26-22)28-21(27-19)13-4-2-1-3-5-13/h2*2-13H,1H3,(H,25,26)(H,27,28)(H,29,30);2*1-12H,(H,25,26)(H,27,28)(H,29,30)
InChIKeyIRYKVZOEMVFFBV-UHFFFAOYSA-N
MW1602.12 g/mol
LogP21.35
Rot. Bonds16

About 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)

2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid) (PubChem CID 158788283) has the molecular formula C94H66ClFN16O8 and a molecular weight of 1602.12 g/mol. Its IUPAC name is 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid).

Molecular Properties

Compound Name2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)
PubChem CID158788283
Molecular FormulaC94H66ClFN16O8
Molecular Weight1602.12 g/mol
Exact Mass1600.49
IUPAC Name2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)
SMILESCc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.O=C(O)c1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)ccc1Cl.O=C(O)c1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)ccc1F
InChIInChI=1S/2C24H18N4O2.C23H15ClN4O2.C23H15FN4O2/c2*1-14-7-8-16(13-19(14)24(29)30)20-21(17-9-11-25-23-18(17)10-12-26-23)28-22(27-20)15-5-3-2-4-6-15;2*24-18-7-6-14(12-17(18)23(29)30)19-20(15-8-10-25-22-16(15)9-11-26-22)28-21(27-19)13-4-2-1-3-5-13/h2*2-13H,1H3,(H,25,26)(H,27,28)(H,29,30);2*1-12H,(H,25,26)(H,27,28)(H,29,30)
InChIKeyIRYKVZOEMVFFBV-UHFFFAOYSA-N
XLogP21.35
TPSA378.64 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001602.12
LogP ≤ 521.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid) with MolForge

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Related Compounds

3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;methyl 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-1-yl]benzoate;4-[3-[[2-methyl-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;molecular hydrogen;1H-pyrrolo[2,3-b]pyridine
CID 157469514
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine;2-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-2-ylethyl)-7H-purin-6-amine;N-[2-[4-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine;N-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 157755552
2-chloro-5-[2-(hydroxymethyl)-3-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]-N-(4-methylphenyl)benzamide;5-[3-(3-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-2-methyl-N-(4-methylphenyl)benzamide;2-methyl-N-(4-methylphenyl)-5-(3-phenylimidazo[1,2-a]pyridin-8-yl)benzamide;N-(4-methylphenyl)-5-(2-methyl-3-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 158348744
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
CID 158545391
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
CID 158801024
2-[4-[[6-[3,5-bis(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethylanilino]ethanol;6-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;N-[4-[(6-naphthalen-2-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]acetamide;4-[8-(4-pyridin-2-ylpiperazin-1-yl)imidazo[1,2-a]pyrazin-6-yl]benzoic acid
CID 159239632
6-[2-(6-Chloro-2-fluoro-3-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(2-chloro-4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;bis(6-[2-(2-fluoro-4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid);6-[2-(3-fluoro-5-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-[5-methyl-2-(trifluoromethyl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 159553517
4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid
CID 159795916
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
CID 159849254
3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;methyl 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-1-yl]benzoate;1H-pyrrolo[2,3-b]pyridine
CID 160019276
3-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid;4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid;4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 160068610
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
CID 161126101

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)?
The IUPAC name of 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid) (CID 158788283) is 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid).
What is the SMILES notation for 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)?
The canonical SMILES for 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid) is Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.O=C(O)c1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)ccc1Cl.O=C(O)c1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)ccc1F.
What is the InChIKey of 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)?
The InChIKey is IRYKVZOEMVFFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18N4O2.C23H15ClN4O2.C23H15FN4O2/c2*1-14-7-8-16(13-19(14)24(29)30)20-21(17-9-11-25-23-18(17)10-12-26-23)28-22(27-20)15-5-3-2-4-6-15;2*24-18-7-6-14(12-17(18)23(29)30)19-20(15-8-10-25-22-16(15)9-11-26-22)28-21(27-19)13-4-2-1-3-5-13/h2*2-13H,1H3,(H,25,26)(H,27,28)(H,29,30);2*1-12H,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid)?
2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid) has a molecular weight of 1602.12 g/mol, XLogP of 21.35, 16 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;2-fluoro-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;bis(2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid) is sourced from PubChem (CID 158788283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).