methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C42H43F3N8O4 — CID 159781069

About methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 159781069) has the molecular formula C42H43F3N8O4 and a molecular weight of 780.85 g/mol. Its IUPAC name is methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
• PubChem CID: 159781069
• Molecular Formula: C42H43F3N8O4
• Molecular Weight: 780.85 g/mol
• Exact Mass: 780.34
• IUPAC Name: methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
• SMILES: COC(=O)c1ccnc(-c2cn(CCN(C)Cc3ccc(C(F)(F)F)cc3)cn2)c1.O=C(O)c1ccnc(-c2cn(CCN3CCC[C@@H]3c3ccccc3)cn2)c1
• InChI: InChI=1S/C21H21F3N4O2.C21H22N4O2/c1-27(12-15-3-5-17(6-4-15)21(22,23)24)9-10-28-13-19(26-14-28)18-11-16(7-8-25-18)20(29)30-2;26-21(27)17-8-9-22-18(13-17)19-14-24(15-23-19)11-12-25-10-4-7-20(25)16-5-2-1-3-6-16/h3-8,11,13-14H,9-10,12H2,1-2H3;1-3,5-6,8-9,13-15,20H,4,7,10-12H2,(H,26,27)/t;20-/m.1/s1
• InChIKey: NHJDWNXROAUCNU-BJFWBBLWSA-N
• XLogP: 7.36
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.85
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?

The IUPAC name of methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 159781069) is methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?

The canonical SMILES for methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is COC(=O)c1ccnc(-c2cn(CCN(C)Cc3ccc(C(F)(F)F)cc3)cn2)c1.O=C(O)c1ccnc(-c2cn(CCN3CCC[C@@H]3c3ccccc3)cn2)c1.

What is the InChIKey of methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?

The InChIKey is NHJDWNXROAUCNU-BJFWBBLWSA-N. The full InChI is InChI=1S/C21H21F3N4O2.C21H22N4O2/c1-27(12-15-3-5-17(6-4-15)21(22,23)24)9-10-28-13-19(26-14-28)18-11-16(7-8-25-18)20(29)30-2;26-21(27)17-8-9-22-18(13-17)19-14-24(15-23-19)11-12-25-10-4-7-20(25)16-5-2-1-3-6-16/h3-8,11,13-14H,9-10,12H2,1-2H3;1-3,5-6,8-9,13-15,20H,4,7,10-12H2,(H,26,27)/t;20-/m.1/s1.

What are the key properties of methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?

methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 780.85 g/mol, XLogP of 7.36, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159781069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).