4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid

C105H94ClFN20O10 — CID 160698386

IUPAC4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
SMILESCN(C)CCc1nc(-c2ccncc2)c(-c2cc(C(=O)O)ccc2Cl)[nH]1.CN(C)CCc1nc(-c2ccncc2)c(-c2cc(C(=O)O)ccc2F)[nH]1.Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(C(=O)O)cc1-c1[nH]c(CCN(C)C)nc1-c1ccncc1.O=C(O)c1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C24H18N4O2.C23H16N4O2.C20H22N4O2.C19H19ClN4O2.C19H19FN4O2/c1-14-7-8-16(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;28-23(29)16-8-4-7-15(13-16)19-20(17-9-11-24-22-18(17)10-12-25-22)27-21(26-19)14-5-2-1-3-6-14;1-13-4-5-15(20(25)26)12-16(13)19-18(14-6-9-21-10-7-14)22-17(23-19)8-11-24(2)3;2*1-24(2)10-7-16-22-17(12-5-8-21-9-6-12)18(23-16)14-11-13(19(25)26)3-4-15(14)20/h2-13H,1H3,(H,25,26)(H,27,28)(H,29,30);1-13H,(H,24,25)(H,26,27)(H,28,29);4-7,9-10,12H,8,11H2,1-3H3,(H,22,23)(H,25,26);2*3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyRQHDHNLJKYVULY-UHFFFAOYSA-N
MW1850.49 g/mol
LogP20.20
Rot. Bonds26

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

4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid (PubChem CID 160698386) has the molecular formula C105H94ClFN20O10 and a molecular weight of 1850.49 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
PubChem CID160698386
Molecular FormulaC105H94ClFN20O10
Molecular Weight1850.49 g/mol
Exact Mass1848.71
IUPAC Name4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
SMILESCN(C)CCc1nc(-c2ccncc2)c(-c2cc(C(=O)O)ccc2Cl)[nH]1.CN(C)CCc1nc(-c2ccncc2)c(-c2cc(C(=O)O)ccc2F)[nH]1.Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(C(=O)O)cc1-c1[nH]c(CCN(C)C)nc1-c1ccncc1.O=C(O)c1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C24H18N4O2.C23H16N4O2.C20H22N4O2.C19H19ClN4O2.C19H19FN4O2/c1-14-7-8-16(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;28-23(29)16-8-4-7-15(13-16)19-20(17-9-11-24-22-18(17)10-12-25-22)27-21(26-19)14-5-2-1-3-6-14;1-13-4-5-15(20(25)26)12-16(13)19-18(14-6-9-21-10-7-14)22-17(23-19)8-11-24(2)3;2*1-24(2)10-7-16-22-17(12-5-8-21-9-6-12)18(23-16)14-11-13(19(25)26)3-4-15(14)20/h2-13H,1H3,(H,25,26)(H,27,28)(H,29,30);1-13H,(H,24,25)(H,26,27)(H,28,29);4-7,9-10,12H,8,11H2,1-3H3,(H,22,23)(H,25,26);2*3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyRQHDHNLJKYVULY-UHFFFAOYSA-N
XLogP20.20
TPSA435.65 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms137
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001850.49
LogP ≤ 520.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid (CID 160698386) is 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid is CN(C)CCc1nc(-c2ccncc2)c(-c2cc(C(=O)O)ccc2Cl)[nH]1.CN(C)CCc1nc(-c2ccncc2)c(-c2cc(C(=O)O)ccc2F)[nH]1.Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(C(=O)O)cc1-c1[nH]c(CCN(C)C)nc1-c1ccncc1.O=C(O)c1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)c1.
What is the InChIKey of 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid?
The InChIKey is RQHDHNLJKYVULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2.C23H16N4O2.C20H22N4O2.C19H19ClN4O2.C19H19FN4O2/c1-14-7-8-16(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;28-23(29)16-8-4-7-15(13-16)19-20(17-9-11-24-22-18(17)10-12-25-22)27-21(26-19)14-5-2-1-3-6-14;1-13-4-5-15(20(25)26)12-16(13)19-18(14-6-9-21-10-7-14)22-17(23-19)8-11-24(2)3;2*1-24(2)10-7-16-22-17(12-5-8-21-9-6-12)18(23-16)14-11-13(19(25)26)3-4-15(14)20/h2-13H,1H3,(H,25,26)(H,27,28)(H,29,30);1-13H,(H,24,25)(H,26,27)(H,28,29);4-7,9-10,12H,8,11H2,1-3H3,(H,22,23)(H,25,26);2*3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid?
4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid has a molecular weight of 1850.49 g/mol, XLogP of 20.20, 26 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid is sourced from PubChem (CID 160698386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).