methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate

C14H12BrF3N2O2 — CID 58442369

IUPACmethyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(C(F)(F)F)cc1-n1c(C)ccc1C
InChIInChI=1S/C14H12BrF3N2O2/c1-7-4-5-8(2)20(7)10-6-9(14(16,17)18)12(15)19-11(10)13(21)22-3/h4-6H,1-3H3
InChIKeyFQOPWVASQWULLU-UHFFFAOYSA-N
MW377.16 g/mol
LogP4.06
Rot. Bonds2

About methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 58442369) has the molecular formula C14H12BrF3N2O2 and a molecular weight of 377.16 g/mol. Its IUPAC name is methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID58442369
Molecular FormulaC14H12BrF3N2O2
Molecular Weight377.16 g/mol
Exact Mass376.00
IUPAC Namemethyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(C(F)(F)F)cc1-n1c(C)ccc1C
InChIInChI=1S/C14H12BrF3N2O2/c1-7-4-5-8(2)20(7)10-6-9(14(16,17)18)12(15)19-11(10)13(21)22-3/h4-6H,1-3H3
InChIKeyFQOPWVASQWULLU-UHFFFAOYSA-N
XLogP4.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 58442369) is methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(Br)c(C(F)(F)F)cc1-n1c(C)ccc1C.
What is the InChIKey of methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is FQOPWVASQWULLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O2/c1-7-4-5-8(2)20(7)10-6-9(14(16,17)18)12(15)19-11(10)13(21)22-3/h4-6H,1-3H3.
What are the key properties of methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 377.16 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-(2,5-dimethylpyrrol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 58442369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).