2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine

C19H15F6N5S2 — CID 121397985

IUPAC2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine
SMILESCCSc1cc2c(cc1-c1nc3cc(SC(F)(F)F)cnc3n1C)nc(C(F)(F)F)n2C
InChIInChI=1S/C19H15F6N5S2/c1-4-31-14-7-13-11(28-17(29(13)2)18(20,21)22)6-10(14)15-27-12-5-9(32-19(23,24)25)8-26-16(12)30(15)3/h5-8H,4H2,1-3H3
InChIKeyLMNGOYMQOMIFDC-UHFFFAOYSA-N
MW491.49 g/mol
LogP6.26
Rot. Bonds4

About 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine

2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine (PubChem CID 121397985) has the molecular formula C19H15F6N5S2 and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine
PubChem CID121397985
Molecular FormulaC19H15F6N5S2
Molecular Weight491.49 g/mol
Exact Mass491.07
IUPAC Name2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine
SMILESCCSc1cc2c(cc1-c1nc3cc(SC(F)(F)F)cnc3n1C)nc(C(F)(F)F)n2C
InChIInChI=1S/C19H15F6N5S2/c1-4-31-14-7-13-11(28-17(29(13)2)18(20,21)22)6-10(14)15-27-12-5-9(32-19(23,24)25)8-26-16(12)30(15)3/h5-8H,4H2,1-3H3
InChIKeyLMNGOYMQOMIFDC-UHFFFAOYSA-N
XLogP6.26
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine (CID 121397985) is 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine is CCSc1cc2c(cc1-c1nc3cc(SC(F)(F)F)cnc3n1C)nc(C(F)(F)F)n2C.
What is the InChIKey of 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine?
The InChIKey is LMNGOYMQOMIFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N5S2/c1-4-31-14-7-13-11(28-17(29(13)2)18(20,21)22)6-10(14)15-27-12-5-9(32-19(23,24)25)8-26-16(12)30(15)3/h5-8H,4H2,1-3H3.
What are the key properties of 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine?
2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine has a molecular weight of 491.49 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 121397985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).