[4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate

C18H18BrFN4O3 — CID 174563396

IUPAC[4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate
SMILESCC(=O)Oc1cc(C2(c3ccc(Br)cc3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C18H18BrFN4O3/c1-11(25)27-15-9-13(10-24(15)8-7-20)18(12-3-5-14(19)6-4-12)16(26)23(2)17(21)22-18/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22)
InChIKeyVPTXADXTXGMHTF-UHFFFAOYSA-N
MW437.27 g/mol
LogP2.18
Rot. Bonds5

About [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate

[4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate (PubChem CID 174563396) has the molecular formula C18H18BrFN4O3 and a molecular weight of 437.27 g/mol. Its IUPAC name is [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate
PubChem CID174563396
Molecular FormulaC18H18BrFN4O3
Molecular Weight437.27 g/mol
Exact Mass436.05
IUPAC Name[4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate
SMILESCC(=O)Oc1cc(C2(c3ccc(Br)cc3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C18H18BrFN4O3/c1-11(25)27-15-9-13(10-24(15)8-7-20)18(12-3-5-14(19)6-4-12)16(26)23(2)17(21)22-18/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22)
InChIKeyVPTXADXTXGMHTF-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate?
The IUPAC name of [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate (CID 174563396) is [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate.
What is the SMILES notation for [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate?
The canonical SMILES for [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate is CC(=O)Oc1cc(C2(c3ccc(Br)cc3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate?
The InChIKey is VPTXADXTXGMHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O3/c1-11(25)27-15-9-13(10-24(15)8-7-20)18(12-3-5-14(19)6-4-12)16(26)23(2)17(21)22-18/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22).
What are the key properties of [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate?
[4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate has a molecular weight of 437.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(4-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrol-2-yl] acetate is sourced from PubChem (CID 174563396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).