2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

C53H37N7O5 — CID 91380779

IUPAC2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(-c6ccccc6Cn6cc(-c7ccc(-c8nc9c(C(=O)O)cc(C)cc9[nH]8)cc7)cn6)cc5C#N)cc4)cc3)[nH]c2c1
InChIInChI=1S/C53H37N7O5/c1-30-21-43(52(61)62)48-45(23-30)56-50(58-48)35-11-7-32(8-12-35)33-15-18-41(19-16-33)65-47-20-17-37(25-39(47)26-54)42-6-4-3-5-38(42)28-60-29-40(27-55-60)34-9-13-36(14-10-34)51-57-46-24-31(2)22-44(53(63)64)49(46)59-51/h3-25,27,29H,28H2,1-2H3,(H,56,58)(H,57,59)(H,61,62)(H,63,64)
InChIKeyPTWXSFRMPCUHEI-UHFFFAOYSA-N
MW851.92 g/mol
LogP11.70
Rot. Bonds11

About 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 91380779) has the molecular formula C53H37N7O5 and a molecular weight of 851.92 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID91380779
Molecular FormulaC53H37N7O5
Molecular Weight851.92 g/mol
Exact Mass851.29
IUPAC Name2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(-c6ccccc6Cn6cc(-c7ccc(-c8nc9c(C(=O)O)cc(C)cc9[nH]8)cc7)cn6)cc5C#N)cc4)cc3)[nH]c2c1
InChIInChI=1S/C53H37N7O5/c1-30-21-43(52(61)62)48-45(23-30)56-50(58-48)35-11-7-32(8-12-35)33-15-18-41(19-16-33)65-47-20-17-37(25-39(47)26-54)42-6-4-3-5-38(42)28-60-29-40(27-55-60)34-9-13-36(14-10-34)51-57-46-24-31(2)22-44(53(63)64)49(46)59-51/h3-25,27,29H,28H2,1-2H3,(H,56,58)(H,57,59)(H,61,62)(H,63,64)
InChIKeyPTWXSFRMPCUHEI-UHFFFAOYSA-N
XLogP11.70
TPSA182.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.92
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073804
2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073774
6-methyl-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073875
5-[[5-[4-[4-[1-(2-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 168904152
5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 168904286
5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 168904353
1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 151308451
2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073755
6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073836
1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135280491
1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135280493
1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone
CID 135718565

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 91380779) is 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(-c6ccccc6Cn6cc(-c7ccc(-c8nc9c(C(=O)O)cc(C)cc9[nH]8)cc7)cn6)cc5C#N)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is PTWXSFRMPCUHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N7O5/c1-30-21-43(52(61)62)48-45(23-30)56-50(58-48)35-11-7-32(8-12-35)33-15-18-41(19-16-33)65-47-20-17-37(25-39(47)26-54)42-6-4-3-5-38(42)28-60-29-40(27-55-60)34-9-13-36(14-10-34)51-57-46-24-31(2)22-44(53(63)64)49(46)59-51/h3-25,27,29H,28H2,1-2H3,(H,56,58)(H,57,59)(H,61,62)(H,63,64).
What are the key properties of 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 851.92 g/mol, XLogP of 11.70, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 91380779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).