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

C19H16BrFN2O2 — CID 59988441

IUPACethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(Br)n1C
InChIInChI=1S/C19H16BrFN2O2/c1-3-25-19(24)17-15(12-4-6-14(21)7-5-12)16(18(20)23(17)2)13-8-10-22-11-9-13/h4-11H,3H2,1-2H3
InChIKeyCMQYAHXWPQFFDT-UHFFFAOYSA-N
MW403.25 g/mol
LogP4.83
Rot. Bonds4

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

ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988441) has the molecular formula C19H16BrFN2O2 and a molecular weight of 403.25 g/mol. Its IUPAC name is ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988441
Molecular FormulaC19H16BrFN2O2
Molecular Weight403.25 g/mol
Exact Mass402.04
IUPAC Nameethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(Br)n1C
InChIInChI=1S/C19H16BrFN2O2/c1-3-25-19(24)17-15(12-4-6-14(21)7-5-12)16(18(20)23(17)2)13-8-10-22-11-9-13/h4-11H,3H2,1-2H3
InChIKeyCMQYAHXWPQFFDT-UHFFFAOYSA-N
XLogP4.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988441) is ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(Br)n1C.
What is the InChIKey of ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is CMQYAHXWPQFFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O2/c1-3-25-19(24)17-15(12-4-6-14(21)7-5-12)16(18(20)23(17)2)13-8-10-22-11-9-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 403.25 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).