methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

C18H18BrFN4O3 — CID 59772738

IUPACmethyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C18H18BrFN4O3/c1-23-16(26)18(22-17(23)21,11-4-3-5-13(19)8-11)12-9-14(15(25)27-2)24(10-12)7-6-20/h3-5,8-10H,6-7H2,1-2H3,(H2,21,22)
InChIKeyWDDROENAVOKUNO-UHFFFAOYSA-N
MW437.27 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 59772738) has the molecular formula C18H18BrFN4O3 and a molecular weight of 437.27 g/mol. Its IUPAC name is methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID59772738
Molecular FormulaC18H18BrFN4O3
Molecular Weight437.27 g/mol
Exact Mass436.05
IUPAC Namemethyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C18H18BrFN4O3/c1-23-16(26)18(22-17(23)21,11-4-3-5-13(19)8-11)12-9-14(15(25)27-2)24(10-12)7-6-20/h3-5,8-10H,6-7H2,1-2H3,(H2,21,22)
InChIKeyWDDROENAVOKUNO-UHFFFAOYSA-N
XLogP2.04
TPSA89.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 15949371
methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane
CID 159863644
2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 174572032
2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one
CID 25063366
CID 158198737
CID 158198737
[4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate
CID 174563396
4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile
CID 15949463
2-amino-5-(3-bromophenyl)-3-methyl-5-(5-methylthiophen-3-yl)imidazol-4-one
CID 143389257
[3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid
CID 90849888
2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-(3-hydroxyphenyl)-3-methylimidazol-4-one
CID 59772735
2-amino-5-(3-bromophenyl)-3-methyl-5-(5-propanoyl-1H-pyrrol-3-yl)imidazol-4-one
CID 59772698
4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
CID 68705282

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 59772738) is methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is WDDROENAVOKUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O3/c1-23-16(26)18(22-17(23)21,11-4-3-5-13(19)8-11)12-9-14(15(25)27-2)24(10-12)7-6-20/h3-5,8-10H,6-7H2,1-2H3,(H2,21,22).
What are the key properties of methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 437.27 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 59772738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).