methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid

C58H47F4N9O6 — CID 138593548

IUPACmethyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccnc(-c2cn(CCc3ccccc3F)cn2)c1.COC(=O)c1ccnc(-c2cn(Cc3cccc(-c4ccccc4)c3)cn2)c1.O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C23H19N3O2.C18H16FN3O2.C17H12F3N3O2/c1-28-23(27)20-10-11-24-21(13-20)22-15-26(16-25-22)14-17-6-5-9-19(12-17)18-7-3-2-4-8-18;1-24-18(23)14-6-8-20-16(10-14)17-11-22(12-21-17)9-7-13-4-2-3-5-15(13)19;18-17(19,20)13-3-1-2-11(6-13)8-23-9-15(22-10-23)14-7-12(16(24)25)4-5-21-14/h2-13,15-16H,14H2,1H3;2-6,8,10-12H,7,9H2,1H3;1-7,9-10H,8H2,(H,24,25)
InChIKeyLOXMVKQFJPHRIX-UHFFFAOYSA-N
MW1042.06 g/mol
LogP11.27
Rot. Bonds14

About methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid

methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 138593548) has the molecular formula C58H47F4N9O6 and a molecular weight of 1042.06 g/mol. Its IUPAC name is methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID138593548
Molecular FormulaC58H47F4N9O6
Molecular Weight1042.06 g/mol
Exact Mass1041.36
IUPAC Namemethyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccnc(-c2cn(CCc3ccccc3F)cn2)c1.COC(=O)c1ccnc(-c2cn(Cc3cccc(-c4ccccc4)c3)cn2)c1.O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C23H19N3O2.C18H16FN3O2.C17H12F3N3O2/c1-28-23(27)20-10-11-24-21(13-20)22-15-26(16-25-22)14-17-6-5-9-19(12-17)18-7-3-2-4-8-18;1-24-18(23)14-6-8-20-16(10-14)17-11-22(12-21-17)9-7-13-4-2-3-5-15(13)19;18-17(19,20)13-3-1-2-11(6-13)8-23-9-15(22-10-23)14-7-12(16(24)25)4-5-21-14/h2-13,15-16H,14H2,1H3;2-6,8,10-12H,7,9H2,1H3;1-7,9-10H,8H2,(H,24,25)
InChIKeyLOXMVKQFJPHRIX-UHFFFAOYSA-N
XLogP11.27
TPSA182.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.06
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

US10273222, Example 111
CID 90407168
3-[5-(1,1-Difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoate
CID 69095592
2-[1-[2-[Methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90443341
methyl 2-fluoro-5-[1-(triphenylmethyl)-1H-imidazol-4-yl]pyridine-4-carboxylate
CID 118917094
2-[2-[[2-[4-(4-Carboxy-2-pyridinyl)imidazol-1-yl]ethyl-methylamino]methyl]-5-fluorophenyl]-6-[5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)imidazol-4-yl]pyridine-4-carboxylic acid
CID 123536367
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
2-[1-[2-[[2-[4-Carboxy-6-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]imidazol-4-yl]-2-pyridinyl]-4-fluorophenyl]methyl-ethylamino]ethyl]imidazol-4-yl]-6-[5-[[2-[4-(4-carboxy-2-pyridinyl)imidazol-1-yl]ethyl-cyclopropylamino]methyl]-2-fluorophenyl]pyridine-4-carboxylic acid
CID 123687661
2-[[1-[4-[5-(4-Carboxy-2-pyridinyl)-3-methylimidazol-4-yl]phenyl]cyclopropyl]methoxymethyl]-6-[5-(3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
CID 123730589
2-[5-[[2-[4-(4-Carboxy-2-pyridinyl)imidazol-1-yl]ethylamino]methyl]-2-fluorophenyl]-6-[1-[2-[(3,3-difluorocyclobutyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 123792854
N-cyano-2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxamide;2-[1-[2-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 132142960
3-[4-[6-[3-[6-Methoxycarbonyl-3-[4-[3-(trifluoromethyl)pyridin-2-yl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)pyridin-2-yl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 134171311
Methyl 2-[5-[[(1-benzylpiperidin-4-yl)-methylamino]methyl]-1-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylate
CID 137516240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 138593548) is methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid is COC(=O)c1ccnc(-c2cn(CCc3ccccc3F)cn2)c1.COC(=O)c1ccnc(-c2cn(Cc3cccc(-c4ccccc4)c3)cn2)c1.O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is LOXMVKQFJPHRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C18H16FN3O2.C17H12F3N3O2/c1-28-23(27)20-10-11-24-21(13-20)22-15-26(16-25-22)14-17-6-5-9-19(12-17)18-7-3-2-4-8-18;1-24-18(23)14-6-8-20-16(10-14)17-11-22(12-21-17)9-7-13-4-2-3-5-15(13)19;18-17(19,20)13-3-1-2-11(6-13)8-23-9-15(22-10-23)14-7-12(16(24)25)4-5-21-14/h2-13,15-16H,14H2,1H3;2-6,8,10-12H,7,9H2,1H3;1-7,9-10H,8H2,(H,24,25).
What are the key properties of methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid?
methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 1042.06 g/mol, XLogP of 11.27, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylate;methyl 2-[1-[(3-phenylphenyl)methyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 138593548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).