2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C18H16F3N5O2S — CID 121405251

IUPAC2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2[nH]c(C)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C18H16F3N5O2S/c1-4-29(27,28)15-6-12-11(23-9(2)24-12)5-10(15)17-25-13-7-16(18(19,20)21)22-8-14(13)26(17)3/h5-8H,4H2,1-3H3,(H,23,24)
InChIKeyJCFBWTAQRRCASX-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.63
Rot. Bonds3

About 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121405251) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121405251
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2[nH]c(C)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C18H16F3N5O2S/c1-4-29(27,28)15-6-12-11(23-9(2)24-12)5-10(15)17-25-13-7-16(18(19,20)21)22-8-14(13)26(17)3/h5-8H,4H2,1-3H3,(H,23,24)
InChIKeyJCFBWTAQRRCASX-UHFFFAOYSA-N
XLogP3.63
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121405251) is 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc2[nH]c(C)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is JCFBWTAQRRCASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-4-29(27,28)15-6-12-11(23-9(2)24-12)5-10(15)17-25-13-7-16(18(19,20)21)22-8-14(13)26(17)3/h5-8H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 423.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethylsulfonyl-2-methyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121405251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).