ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate

C18H15BrF3N3O2S — CID 163276001

IUPACethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C)c(Br)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C
InChIInChI=1S/C18H15BrF3N3O2S/c1-4-27-17(26)11-7-9(2)15(19)24-14(11)16-23-12-8-10(28-18(20,21)22)5-6-13(12)25(16)3/h5-8H,4H2,1-3H3
InChIKeyVARVGJDFFVRHKJ-UHFFFAOYSA-N
MW474.30 g/mol
LogP5.49
Rot. Bonds4

About ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate

ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 163276001) has the molecular formula C18H15BrF3N3O2S and a molecular weight of 474.30 g/mol. Its IUPAC name is ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID163276001
Molecular FormulaC18H15BrF3N3O2S
Molecular Weight474.30 g/mol
Exact Mass473.00
IUPAC Nameethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C)c(Br)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C
InChIInChI=1S/C18H15BrF3N3O2S/c1-4-27-17(26)11-7-9(2)15(19)24-14(11)16-23-12-8-10(28-18(20,21)22)5-6-13(12)25(16)3/h5-8H,4H2,1-3H3
InChIKeyVARVGJDFFVRHKJ-UHFFFAOYSA-N
XLogP5.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.30
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (CID 163276001) is ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C)c(Br)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C.
What is the InChIKey of ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is VARVGJDFFVRHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O2S/c1-4-27-17(26)11-7-9(2)15(19)24-14(11)16-23-12-8-10(28-18(20,21)22)5-6-13(12)25(16)3/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 474.30 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 163276001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).