2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C43H46ClF3N8O4 — CID 159647884

IUPAC2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCC(C)N(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(C(F)(F)F)cc1.CC(C)N(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H23F3N4O2.C21H23ClN4O2/c1-15(2)29(12-16-3-5-18(6-4-16)22(23,24)25)10-9-28-13-20(27-14-28)19-11-17(21(30)31)7-8-26-19;1-15(2)26(12-16-3-5-18(22)6-4-16)10-9-25-13-20(24-14-25)19-11-17(21(27)28)7-8-23-19/h3-8,11,13-15H,9-10,12H2,1-2H3,(H,30,31);3-8,11,13-15H,9-10,12H2,1-2H3,(H,27,28)
InChIKeyMRELUMPXFOQHCI-UHFFFAOYSA-N
MW831.34 g/mol
LogP8.78
Rot. Bonds16

About 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 159647884) has the molecular formula C43H46ClF3N8O4 and a molecular weight of 831.34 g/mol. Its IUPAC name is 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID159647884
Molecular FormulaC43H46ClF3N8O4
Molecular Weight831.34 g/mol
Exact Mass830.33
IUPAC Name2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCC(C)N(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(C(F)(F)F)cc1.CC(C)N(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H23F3N4O2.C21H23ClN4O2/c1-15(2)29(12-16-3-5-18(6-4-16)22(23,24)25)10-9-28-13-20(27-14-28)19-11-17(21(30)31)7-8-26-19;1-15(2)26(12-16-3-5-18(22)6-4-16)10-9-25-13-20(24-14-25)19-11-17(21(27)28)7-8-23-19/h3-8,11,13-15H,9-10,12H2,1-2H3,(H,30,31);3-8,11,13-15H,9-10,12H2,1-2H3,(H,27,28)
InChIKeyMRELUMPXFOQHCI-UHFFFAOYSA-N
XLogP8.78
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.34
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90440521
2-[1-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 85470886
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
2-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]pyridine-4-carboxamide
CID 90407159
2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 121302728
2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
CID 90407056
chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 159313551
2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 126644172
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide
CID 68701134
2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90407461
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate
CID 90440527

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 159647884) is 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is CC(C)N(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(C(F)(F)F)cc1.CC(C)N(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is MRELUMPXFOQHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2.C21H23ClN4O2/c1-15(2)29(12-16-3-5-18(6-4-16)22(23,24)25)10-9-28-13-20(27-14-28)19-11-17(21(30)31)7-8-26-19;1-15(2)26(12-16-3-5-18(22)6-4-16)10-9-25-13-20(24-14-25)19-11-17(21(27)28)7-8-23-19/h3-8,11,13-15H,9-10,12H2,1-2H3,(H,30,31);3-8,11,13-15H,9-10,12H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 831.34 g/mol, XLogP of 8.78, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159647884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).