methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate

C21H18BrFN2O2 — CID 59988427

IUPACmethyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESC=CCCn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C21H18BrFN2O2/c1-3-4-13-25-19(21(26)27-2)17(14-5-7-16(23)8-6-14)18(20(25)22)15-9-11-24-12-10-15/h3,5-12H,1,4,13H2,2H3
InChIKeyBVDLYTLWAJBGIS-UHFFFAOYSA-N
MW429.29 g/mol
LogP5.48
Rot. Bonds6

About methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate

methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988427) has the molecular formula C21H18BrFN2O2 and a molecular weight of 429.29 g/mol. Its IUPAC name is methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988427
Molecular FormulaC21H18BrFN2O2
Molecular Weight429.29 g/mol
Exact Mass428.05
IUPAC Namemethyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESC=CCCn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C21H18BrFN2O2/c1-3-4-13-25-19(21(26)27-2)17(14-5-7-16(23)8-6-14)18(20(25)22)15-9-11-24-12-10-15/h3,5-12H,1,4,13H2,2H3
InChIKeyBVDLYTLWAJBGIS-UHFFFAOYSA-N
XLogP5.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.29
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988427) is methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate is C=CCCn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is BVDLYTLWAJBGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O2/c1-3-4-13-25-19(21(26)27-2)17(14-5-7-16(23)8-6-14)18(20(25)22)15-9-11-24-12-10-15/h3,5-12H,1,4,13H2,2H3.
What are the key properties of methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 429.29 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).