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

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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).