2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C23H18F6N4O3S — CID 121291709

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)nc(OCc3ccccc3)c2n1C
InChIInChI=1S/C23H18F6N4O3S/c1-3-37(34,35)16-9-14(22(24,25)26)11-30-18(16)20-31-15-10-17(23(27,28)29)32-21(19(15)33(20)2)36-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
InChIKeyHCCFAFAIOSZXQB-UHFFFAOYSA-N
MW544.48 g/mol
LogP5.44
Rot. Bonds6

About 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121291709) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121291709
Molecular FormulaC23H18F6N4O3S
Molecular Weight544.48 g/mol
Exact Mass544.10
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)nc(OCc3ccccc3)c2n1C
InChIInChI=1S/C23H18F6N4O3S/c1-3-37(34,35)16-9-14(22(24,25)26)11-30-18(16)20-31-15-10-17(23(27,28)29)32-21(19(15)33(20)2)36-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
InChIKeyHCCFAFAIOSZXQB-UHFFFAOYSA-N
XLogP5.44
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121291709) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)nc(OCc3ccccc3)c2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is HCCFAFAIOSZXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c1-3-37(34,35)16-9-14(22(24,25)26)11-30-18(16)20-31-15-10-17(23(27,28)29)32-21(19(15)33(20)2)36-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 544.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121291709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).