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

C23H18F3N5O2S — CID 121405300

IUPAC2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C23H18F3N5O2S/c1-3-34(32,33)19-10-16-15(28-21(29-16)13-7-5-4-6-8-13)9-14(19)22-30-17-11-20(23(24,25)26)27-12-18(17)31(22)2/h4-12H,3H2,1-2H3,(H,28,29)
InChIKeyDNSHCPNUPQTYFF-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.99
Rot. Bonds4

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

2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121405300) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121405300
Molecular FormulaC23H18F3N5O2S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C23H18F3N5O2S/c1-3-34(32,33)19-10-16-15(28-21(29-16)13-7-5-4-6-8-13)9-14(19)22-30-17-11-20(23(24,25)26)27-12-18(17)31(22)2/h4-12H,3H2,1-2H3,(H,28,29)
InChIKeyDNSHCPNUPQTYFF-UHFFFAOYSA-N
XLogP4.99
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.99
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-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121405300) is 2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is DNSHCPNUPQTYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c1-3-34(32,33)19-10-16-15(28-21(29-16)13-7-5-4-6-8-13)9-14(19)22-30-17-11-20(23(24,25)26)27-12-18(17)31(22)2/h4-12H,3H2,1-2H3,(H,28,29).
What are the key properties of 2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 485.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethylsulfonyl-2-phenyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121405300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).