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

C18H13F9N4O3S — CID 121283764

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)nc(OCC(F)(F)F)c2n1C
InChIInChI=1S/C18H13F9N4O3S/c1-3-35(32,33)10-4-8(17(22,23)24)6-28-12(10)14-29-9-5-11(18(25,26)27)30-15(13(9)31(14)2)34-7-16(19,20)21/h4-6H,3,7H2,1-2H3
InChIKeyFEHIVDOLWDFSQE-UHFFFAOYSA-N
MW536.38 g/mol
LogP4.80
Rot. Bonds5

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

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121283764) has the molecular formula C18H13F9N4O3S and a molecular weight of 536.38 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121283764
Molecular FormulaC18H13F9N4O3S
Molecular Weight536.38 g/mol
Exact Mass536.06
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)nc(OCC(F)(F)F)c2n1C
InChIInChI=1S/C18H13F9N4O3S/c1-3-35(32,33)10-4-8(17(22,23)24)6-28-12(10)14-29-9-5-11(18(25,26)27)30-15(13(9)31(14)2)34-7-16(19,20)21/h4-6H,3,7H2,1-2H3
InChIKeyFEHIVDOLWDFSQE-UHFFFAOYSA-N
XLogP4.80
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 54.80
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-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121283764) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)nc(OCC(F)(F)F)c2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is FEHIVDOLWDFSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F9N4O3S/c1-3-35(32,33)10-4-8(17(22,23)24)6-28-12(10)14-29-9-5-11(18(25,26)27)30-15(13(9)31(14)2)34-7-16(19,20)21/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 536.38 g/mol, XLogP of 4.80, 5 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-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121283764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).