[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

C15H14BrFN2O3 — CID 17486887

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c[nH]1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H14BrFN2O3/c1-9(22-15(21)13-6-11(16)8-18-13)14(20)19-7-10-2-4-12(17)5-3-10/h2-6,8-9,18H,7H2,1H3,(H,19,20)
InChIKeyLMPXFIFDTOFPRM-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.78
Rot. Bonds5

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17486887) has the molecular formula C15H14BrFN2O3 and a molecular weight of 369.19 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17486887
Molecular FormulaC15H14BrFN2O3
Molecular Weight369.19 g/mol
Exact Mass368.02
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c[nH]1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H14BrFN2O3/c1-9(22-15(21)13-6-11(16)8-18-13)14(20)19-7-10-2-4-12(17)5-3-10/h2-6,8-9,18H,7H2,1H3,(H,19,20)
InChIKeyLMPXFIFDTOFPRM-UHFFFAOYSA-N
XLogP2.78
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (CID 17486887) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is CC(OC(=O)c1cc(Br)c[nH]1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is LMPXFIFDTOFPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O3/c1-9(22-15(21)13-6-11(16)8-18-13)14(20)19-7-10-2-4-12(17)5-3-10/h2-6,8-9,18H,7H2,1H3,(H,19,20).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 369.19 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17486887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).