2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride

C51H50ClF2N11O7 — CID 159662665

IUPAC2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride
SMILESCN(C)CCOc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)NCCc4cnc[nH]4)c(F)cc3[nH]2)c1.C[NH+](C)CCOc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1.[Cl-]
InChIInChI=1S/C28H28FN7O3.C23H21FN4O4.ClH/c1-36(2)10-11-39-28-19(4-3-8-32-28)17-5-6-25(37)21(12-17)26-34-23-13-20(22(29)14-24(23)35-26)27(38)31-9-7-18-15-30-16-33-18;1-28(2)8-9-32-22-14(4-3-7-25-22)13-5-6-20(29)16(10-13)21-26-18-11-15(23(30)31)17(24)12-19(18)27-21;/h3-6,8,12-16,37H,7,9-11H2,1-2H3,(H,30,33)(H,31,38)(H,34,35);3-7,10-12,29H,8-9H2,1-2H3,(H,26,27)(H,30,31);1H
InChIKeyOKIFNIHLSJNQON-UHFFFAOYSA-N
MW1002.48 g/mol
LogP3.13
Rot. Bonds17

About 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride

2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride (PubChem CID 159662665) has the molecular formula C51H50ClF2N11O7 and a molecular weight of 1002.48 g/mol. Its IUPAC name is 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride.

Molecular Properties

Compound Name2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride
PubChem CID159662665
Molecular FormulaC51H50ClF2N11O7
Molecular Weight1002.48 g/mol
Exact Mass1001.36
IUPAC Name2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride
SMILESCN(C)CCOc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)NCCc4cnc[nH]4)c(F)cc3[nH]2)c1.C[NH+](C)CCOc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1.[Cl-]
InChIInChI=1S/C28H28FN7O3.C23H21FN4O4.ClH/c1-36(2)10-11-39-28-19(4-3-8-32-28)17-5-6-25(37)21(12-17)26-34-23-13-20(22(29)14-24(23)35-26)27(38)31-9-7-18-15-30-16-33-18;1-28(2)8-9-32-22-14(4-3-7-25-22)13-5-6-20(29)16(10-13)21-26-18-11-15(23(30)31)17(24)12-19(18)27-21;/h3-6,8,12-16,37H,7,9-11H2,1-2H3,(H,30,33)(H,31,38)(H,34,35);3-7,10-12,29H,8-9H2,1-2H3,(H,26,27)(H,30,31);1H
InChIKeyOKIFNIHLSJNQON-UHFFFAOYSA-N
XLogP3.13
TPSA244.82 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.48
LogP ≤ 53.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride with MolForge

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Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491135
1-Cyclohexyl-2-[2-fluoro-4-[[5-(isopropylcarbamoyl)-2-morpholino-phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729592
N-[(1S)-1-(2-acetamido-1H-imidazol-4-yl)-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 490864
US10208019, Example 1A-17
CID 139208503
US20230271949, Example 17
CID 168678370
US20230271949, Example 21
CID 168678374
US20230271949, Example 37
CID 168678390

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride?
The IUPAC name of 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride (CID 159662665) is 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride.
What is the SMILES notation for 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride?
The canonical SMILES for 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride is CN(C)CCOc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)NCCc4cnc[nH]4)c(F)cc3[nH]2)c1.C[NH+](C)CCOc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1.[Cl-].
What is the InChIKey of 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride?
The InChIKey is OKIFNIHLSJNQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3.C23H21FN4O4.ClH/c1-36(2)10-11-39-28-19(4-3-8-32-28)17-5-6-25(37)21(12-17)26-34-23-13-20(22(29)14-24(23)35-26)27(38)31-9-7-18-15-30-16-33-18;1-28(2)8-9-32-22-14(4-3-7-25-22)13-5-6-20(29)16(10-13)21-26-18-11-15(23(30)31)17(24)12-19(18)27-21;/h3-6,8,12-16,37H,7,9-11H2,1-2H3,(H,30,33)(H,31,38)(H,34,35);3-7,10-12,29H,8-9H2,1-2H3,(H,26,27)(H,30,31);1H.
What are the key properties of 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride?
2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride has a molecular weight of 1002.48 g/mol, XLogP of 3.13, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(5-carboxy-6-fluoro-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-2-pyridinyl]oxy]ethyl-dimethylazanium;2-[5-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-hydroxyphenyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide;chloride is sourced from PubChem (CID 159662665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).