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

C15H12F6N2O2 — CID 86657669

IUPACmethyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)c(C(F)(F)F)cc1-n1c(C)ccc1C
InChIInChI=1S/C15H12F6N2O2/c1-7-4-5-8(2)23(7)10-6-9(14(16,17)18)12(15(19,20)21)22-11(10)13(24)25-3/h4-6H,1-3H3
InChIKeyZFBZQDXUWRXGEN-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.31
Rot. Bonds2

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

methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 86657669) has the molecular formula C15H12F6N2O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate
PubChem CID86657669
Molecular FormulaC15H12F6N2O2
Molecular Weight366.26 g/mol
Exact Mass366.08
IUPAC Namemethyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)c(C(F)(F)F)cc1-n1c(C)ccc1C
InChIInChI=1S/C15H12F6N2O2/c1-7-4-5-8(2)23(7)10-6-9(14(16,17)18)12(15(19,20)21)22-11(10)13(24)25-3/h4-6H,1-3H3
InChIKeyZFBZQDXUWRXGEN-UHFFFAOYSA-N
XLogP4.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate (CID 86657669) is methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(C(F)(F)F)c(C(F)(F)F)cc1-n1c(C)ccc1C.
What is the InChIKey of methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is ZFBZQDXUWRXGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O2/c1-7-4-5-8(2)23(7)10-6-9(14(16,17)18)12(15(19,20)21)22-11(10)13(24)25-3/h4-6H,1-3H3.
What are the key properties of methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylpyrrol-1-yl)-5,6-bis(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 86657669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).