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

C19H15BrF2N2O2 — CID 59988492

IUPACethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)c(F)c2)c(-c2ccncc2)c(Br)n1C
InChIInChI=1S/C19H15BrF2N2O2/c1-3-26-19(25)17-15(12-4-5-13(21)14(22)10-12)16(18(20)24(17)2)11-6-8-23-9-7-11/h4-10H,3H2,1-2H3
InChIKeyCPMGEXHBJHTKEC-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.97
Rot. Bonds4

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

ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988492) has the molecular formula C19H15BrF2N2O2 and a molecular weight of 421.24 g/mol. Its IUPAC name is ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988492
Molecular FormulaC19H15BrF2N2O2
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC Nameethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)c(F)c2)c(-c2ccncc2)c(Br)n1C
InChIInChI=1S/C19H15BrF2N2O2/c1-3-26-19(25)17-15(12-4-5-13(21)14(22)10-12)16(18(20)24(17)2)11-6-8-23-9-7-11/h4-10H,3H2,1-2H3
InChIKeyCPMGEXHBJHTKEC-UHFFFAOYSA-N
XLogP4.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.97
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-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988492) is ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(F)c(F)c2)c(-c2ccncc2)c(Br)n1C.
What is the InChIKey of ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is CPMGEXHBJHTKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N2O2/c1-3-26-19(25)17-15(12-4-5-13(21)14(22)10-12)16(18(20)24(17)2)11-6-8-23-9-7-11/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 421.24 g/mol, XLogP of 4.97, 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-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).