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

C17H11F3N4O2S — CID 163275975

IUPACmethyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C#N)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C
InChIInChI=1S/C17H11F3N4O2S/c1-24-13-6-4-10(27-17(18,19)20)7-12(13)23-15(24)14-11(16(25)26-2)5-3-9(8-21)22-14/h3-7H,1-2H3
InChIKeyLDTWJXRBKVEGCH-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.91
Rot. Bonds3

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

methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 163275975) has the molecular formula C17H11F3N4O2S and a molecular weight of 392.36 g/mol. Its IUPAC name is methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID163275975
Molecular FormulaC17H11F3N4O2S
Molecular Weight392.36 g/mol
Exact Mass392.06
IUPAC Namemethyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C#N)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C
InChIInChI=1S/C17H11F3N4O2S/c1-24-13-6-4-10(27-17(18,19)20)7-12(13)23-15(24)14-11(16(25)26-2)5-3-9(8-21)22-14/h3-7H,1-2H3
InChIKeyLDTWJXRBKVEGCH-UHFFFAOYSA-N
XLogP3.91
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (CID 163275975) is methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(C#N)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C.
What is the InChIKey of methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is LDTWJXRBKVEGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S/c1-24-13-6-4-10(27-17(18,19)20)7-12(13)23-15(24)14-11(16(25)26-2)5-3-9(8-21)22-14/h3-7H,1-2H3.
What are the key properties of methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 392.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 163275975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).