2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C40H39F3N8O4 — CID 123579787

IUPAC2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCc1ccc(CN(C)CCn2cnc(-c3cc(C(=O)O)cc(-c4cc(CN(C)CCn5cnc(-c6cc(C(=O)O)ccn6)c5)ccc4C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C40H39F3N8O4/c1-26-4-6-27(7-5-26)20-48(2)12-14-51-23-37(46-25-51)35-19-30(39(54)55)18-33(47-35)31-16-28(8-9-32(31)40(41,42)43)21-49(3)13-15-50-22-36(45-24-50)34-17-29(38(52)53)10-11-44-34/h4-11,16-19,22-25H,12-15,20-21H2,1-3H3,(H,52,53)(H,54,55)
InChIKeyRMNSSWBVGDLFMI-UHFFFAOYSA-N
MW752.80 g/mol
LogP6.86
Rot. Bonds15

About 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 123579787) has the molecular formula C40H39F3N8O4 and a molecular weight of 752.80 g/mol. Its IUPAC name is 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID123579787
Molecular FormulaC40H39F3N8O4
Molecular Weight752.80 g/mol
Exact Mass752.30
IUPAC Name2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCc1ccc(CN(C)CCn2cnc(-c3cc(C(=O)O)cc(-c4cc(CN(C)CCn5cnc(-c6cc(C(=O)O)ccn6)c5)ccc4C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C40H39F3N8O4/c1-26-4-6-27(7-5-26)20-48(2)12-14-51-23-37(46-25-51)35-19-30(39(54)55)18-33(47-35)31-16-28(8-9-32(31)40(41,42)43)21-49(3)13-15-50-22-36(45-24-50)34-17-29(38(52)53)10-11-44-34/h4-11,16-19,22-25H,12-15,20-21H2,1-3H3,(H,52,53)(H,54,55)
InChIKeyRMNSSWBVGDLFMI-UHFFFAOYSA-N
XLogP6.86
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.80
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
1-(4-Carboxy-2-methylphenyl)-5-(4-(1H-imidazol-1-yl)phenyl)-1H-pyrrole-2-propanoic acid
CID 70691617
4-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoic acid
CID 76310788
4-(4-Imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 42630567
4-{5-[4-({(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-2-(1H-imidazol-1-yl)pyrimidin-5-yl]-6-methoxypyridin-3-yl}-3-methylbenzoic acid
CID 72189667
US10273222, Example 4
CID 86268885
US10273222, Example 5
CID 86269077
US10273222, Example 90
CID 86269082
US10273222, Example 91
CID 86269083
US10273222, Example 92
CID 86269285
US10273222, Example 93
CID 86269286

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 123579787) is 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is Cc1ccc(CN(C)CCn2cnc(-c3cc(C(=O)O)cc(-c4cc(CN(C)CCn5cnc(-c6cc(C(=O)O)ccn6)c5)ccc4C(F)(F)F)n3)c2)cc1.
What is the InChIKey of 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is RMNSSWBVGDLFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N8O4/c1-26-4-6-27(7-5-26)20-48(2)12-14-51-23-37(46-25-51)35-19-30(39(54)55)18-33(47-35)31-16-28(8-9-32(31)40(41,42)43)21-49(3)13-15-50-22-36(45-24-50)34-17-29(38(52)53)10-11-44-34/h4-11,16-19,22-25H,12-15,20-21H2,1-3H3,(H,52,53)(H,54,55).
What are the key properties of 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 752.80 g/mol, XLogP of 6.86, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-2-(trifluoromethyl)phenyl]-6-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 123579787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).