2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid

C30H32FN5O3 — CID 130361924

IUPAC2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid
SMILESCN(Cc1ccc(N2CCOCC2)cc1)Cc1cnc(-c2cc(C(=O)O)ccn2)n1CCc1ccc(F)cc1
InChIInChI=1S/C30H32FN5O3/c1-34(20-23-4-8-26(9-5-23)35-14-16-39-17-15-35)21-27-19-33-29(28-18-24(30(37)38)10-12-32-28)36(27)13-11-22-2-6-25(31)7-3-22/h2-10,12,18-19H,11,13-17,20-21H2,1H3,(H,37,38)
InChIKeyKTOZHSSJTMYIPR-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.49
Rot. Bonds10

About 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid

2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid (PubChem CID 130361924) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid
PubChem CID130361924
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Name2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid
SMILESCN(Cc1ccc(N2CCOCC2)cc1)Cc1cnc(-c2cc(C(=O)O)ccn2)n1CCc1ccc(F)cc1
InChIInChI=1S/C30H32FN5O3/c1-34(20-23-4-8-26(9-5-23)35-14-16-39-17-15-35)21-27-19-33-29(28-18-24(30(37)38)10-12-32-28)36(27)13-11-22-2-6-25(31)7-3-22/h2-10,12,18-19H,11,13-17,20-21H2,1H3,(H,37,38)
InChIKeyKTOZHSSJTMYIPR-UHFFFAOYSA-N
XLogP4.49
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 118421047
4-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoic acid
CID 76310788
p38|A MAPK/CK1|A inhibitor-1
CID 76332540
3-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoate;2-hydroxyethyl(trimethyl)azanium
CID 76336158
4-[2-Oxo-8-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847807
US10273222, Example 71
CID 85470886
US10273222, Example 88
CID 86269080
US10273222, Example 90
CID 86269082
US10273222, Example 91
CID 86269083
US10273222, Example 92
CID 86269285
US10273222, Example 93
CID 86269286
US10273222, Example 96
CID 86269289

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid (CID 130361924) is 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid is CN(Cc1ccc(N2CCOCC2)cc1)Cc1cnc(-c2cc(C(=O)O)ccn2)n1CCc1ccc(F)cc1.
What is the InChIKey of 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid?
The InChIKey is KTOZHSSJTMYIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-34(20-23-4-8-26(9-5-23)35-14-16-39-17-15-35)21-27-19-33-29(28-18-24(30(37)38)10-12-32-28)36(27)13-11-22-2-6-25(31)7-3-22/h2-10,12,18-19H,11,13-17,20-21H2,1H3,(H,37,38).
What are the key properties of 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid?
2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid has a molecular weight of 529.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 130361924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).