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

C21H20BrFN2O2 — CID 59988509

IUPACtert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H20BrFN2O2/c1-21(2,3)27-20(26)18-16(13-5-7-15(23)8-6-13)17(19(22)25(18)4)14-9-11-24-12-10-14/h5-12H,1-4H3
InChIKeyPJWPEGADZHBSJZ-UHFFFAOYSA-N
MW431.31 g/mol
LogP5.61
Rot. Bonds3

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

tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988509) has the molecular formula C21H20BrFN2O2 and a molecular weight of 431.31 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988509
Molecular FormulaC21H20BrFN2O2
Molecular Weight431.31 g/mol
Exact Mass430.07
IUPAC Nametert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H20BrFN2O2/c1-21(2,3)27-20(26)18-16(13-5-7-15(23)8-6-13)17(19(22)25(18)4)14-9-11-24-12-10-14/h5-12H,1-4H3
InChIKeyPJWPEGADZHBSJZ-UHFFFAOYSA-N
XLogP5.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988509) is tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is Cn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is PJWPEGADZHBSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2/c1-21(2,3)27-20(26)18-16(13-5-7-15(23)8-6-13)17(19(22)25(18)4)14-9-11-24-12-10-14/h5-12H,1-4H3.
What are the key properties of tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 431.31 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).