2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid

C102H98ClFN16O12 — CID 160835579

IUPAC2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(C(=O)O)c3Cl)[nH]2)cc1.CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(C(=O)O)c3F)[nH]2)cc1.Cc1c(C(=O)O)cccc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccncc1.Cc1cc(C(=O)O)cc(-c2nc(-c3ccc(OCCN(C)C)cc3)[nH]c2-c2ccncc2)c1
InChIInChI=1S/2C26H26N4O3.C25H23ClN4O3.C25H23FN4O3/c1-17-14-20(16-21(15-17)26(31)32)24-23(18-8-10-27-11-9-18)28-25(29-24)19-4-6-22(7-5-19)33-13-12-30(2)3;1-17-21(5-4-6-22(17)26(31)32)24-23(18-11-13-27-14-12-18)28-25(29-24)19-7-9-20(10-8-19)33-16-15-30(2)3;2*1-30(2)14-15-33-18-8-6-17(7-9-18)24-28-22(16-10-12-27-13-11-16)23(29-24)19-4-3-5-20(21(19)26)25(31)32/h4-11,14-16H,12-13H2,1-3H3,(H,28,29)(H,31,32);4-14H,15-16H2,1-3H3,(H,28,29)(H,31,32);2*3-13H,14-15H2,1-2H3,(H,28,29)(H,31,32)
InChIKeySHJFKVIZHOGFLX-UHFFFAOYSA-N
MW1794.46 g/mol
LogP19.19
Rot. Bonds32

About 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid

2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid (PubChem CID 160835579) has the molecular formula C102H98ClFN16O12 and a molecular weight of 1794.46 g/mol. Its IUPAC name is 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid
PubChem CID160835579
Molecular FormulaC102H98ClFN16O12
Molecular Weight1794.46 g/mol
Exact Mass1792.72
IUPAC Name2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(C(=O)O)c3Cl)[nH]2)cc1.CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(C(=O)O)c3F)[nH]2)cc1.Cc1c(C(=O)O)cccc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccncc1.Cc1cc(C(=O)O)cc(-c2nc(-c3ccc(OCCN(C)C)cc3)[nH]c2-c2ccncc2)c1
InChIInChI=1S/2C26H26N4O3.C25H23ClN4O3.C25H23FN4O3/c1-17-14-20(16-21(15-17)26(31)32)24-23(18-8-10-27-11-9-18)28-25(29-24)19-4-6-22(7-5-19)33-13-12-30(2)3;1-17-21(5-4-6-22(17)26(31)32)24-23(18-11-13-27-14-12-18)28-25(29-24)19-7-9-20(10-8-19)33-16-15-30(2)3;2*1-30(2)14-15-33-18-8-6-17(7-9-18)24-28-22(16-10-12-27-13-11-16)23(29-24)19-4-3-5-20(21(19)26)25(31)32/h4-11,14-16H,12-13H2,1-3H3,(H,28,29)(H,31,32);4-14H,15-16H2,1-3H3,(H,28,29)(H,31,32);2*3-13H,14-15H2,1-2H3,(H,28,29)(H,31,32)
InChIKeySHJFKVIZHOGFLX-UHFFFAOYSA-N
XLogP19.19
TPSA365.36 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001794.46
LogP ≤ 519.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid with MolForge

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Related Compounds

3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;methane;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid
CID 157219165
3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid
CID 161296769
3-chloro-5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid
CID 68273370
2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid
CID 68273414
4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid
CID 68273416
2-chloro-5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid
CID 68273429
2-chloro-5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
CID 68273793
4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
CID 68273795
2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid
CID 68273796
3-chloro-5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
CID 68273801
3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid
CID 123172931
2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid
CID 157650994

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid?
The IUPAC name of 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid (CID 160835579) is 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid.
What is the SMILES notation for 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid?
The canonical SMILES for 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid is CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(C(=O)O)c3Cl)[nH]2)cc1.CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(C(=O)O)c3F)[nH]2)cc1.Cc1c(C(=O)O)cccc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccncc1.Cc1cc(C(=O)O)cc(-c2nc(-c3ccc(OCCN(C)C)cc3)[nH]c2-c2ccncc2)c1.
What is the InChIKey of 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid?
The InChIKey is SHJFKVIZHOGFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26N4O3.C25H23ClN4O3.C25H23FN4O3/c1-17-14-20(16-21(15-17)26(31)32)24-23(18-8-10-27-11-9-18)28-25(29-24)19-4-6-22(7-5-19)33-13-12-30(2)3;1-17-21(5-4-6-22(17)26(31)32)24-23(18-11-13-27-14-12-18)28-25(29-24)19-7-9-20(10-8-19)33-16-15-30(2)3;2*1-30(2)14-15-33-18-8-6-17(7-9-18)24-28-22(16-10-12-27-13-11-16)23(29-24)19-4-3-5-20(21(19)26)25(31)32/h4-11,14-16H,12-13H2,1-3H3,(H,28,29)(H,31,32);4-14H,15-16H2,1-3H3,(H,28,29)(H,31,32);2*3-13H,14-15H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid?
2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid has a molecular weight of 1794.46 g/mol, XLogP of 19.19, 32 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid is sourced from PubChem (CID 160835579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).