methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate

C28H34FN5O5 — CID 118905527

IUPACmethyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(CN(Cc2ncc(CCC(N)=O)n2Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H34FN5O5/c1-18-12-20(26(36)38-5)13-22(32-18)16-33(27(37)39-28(2,3)4)17-25-31-14-23(10-11-24(30)35)34(25)15-19-6-8-21(29)9-7-19/h6-9,12-14H,10-11,15-17H2,1-5H3,(H2,30,35)
InChIKeyFTJAMCJWUQJQSG-UHFFFAOYSA-N
MW539.61 g/mol
LogP3.92
Rot. Bonds10

About methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate

methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate (PubChem CID 118905527) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate
PubChem CID118905527
Molecular FormulaC28H34FN5O5
Molecular Weight539.61 g/mol
Exact Mass539.25
IUPAC Namemethyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(CN(Cc2ncc(CCC(N)=O)n2Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H34FN5O5/c1-18-12-20(26(36)38-5)13-22(32-18)16-33(27(37)39-28(2,3)4)17-25-31-14-23(10-11-24(30)35)34(25)15-19-6-8-21(29)9-7-19/h6-9,12-14H,10-11,15-17H2,1-5H3,(H2,30,35)
InChIKeyFTJAMCJWUQJQSG-UHFFFAOYSA-N
XLogP3.92
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-[2-(dipropylamino)-2-oxoethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 10739343
2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 118421047
methyl 4-({[1-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]carbonyl}amino)benzenecarboxylate
CID 1472422
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10369701
Methyl 3-benzyl-2-propylimidazo[1,2-a]pyridine-6-carboxylate
CID 51359030
US10273222, Example 69
CID 90407151
US10273222, Example 74
CID 90407164
US10273222, Example 70
CID 90407392
US10273222, Example 38
CID 90408158
Nampt-IN-7
CID 47039945
Methyl 3-benzyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359438
Methyl 3-[(3-fluorophenyl)methyl]-2-propylimidazo[1,2-a]pyridine-6-carboxylate
CID 51359967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate (CID 118905527) is methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(CN(Cc2ncc(CCC(N)=O)n2Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate?
The InChIKey is FTJAMCJWUQJQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-18-12-20(26(36)38-5)13-22(32-18)16-33(27(37)39-28(2,3)4)17-25-31-14-23(10-11-24(30)35)34(25)15-19-6-8-21(29)9-7-19/h6-9,12-14H,10-11,15-17H2,1-5H3,(H2,30,35).
What are the key properties of methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate?
methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 118905527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).