6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate

C18H13F3N5O4S- — CID 158918962

IUPAC6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCS(=O)(=O)c1cn2cc(C(=O)[O-])nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C18H14F3N5O4S/c1-3-31(29,30)13-8-26-7-11(17(27)28)23-15(26)4-9(13)16-24-10-5-14(18(19,20)21)22-6-12(10)25(16)2/h4-8H,3H2,1-2H3,(H,27,28)/p-1
InChIKeyJHPADYDKWGFXQA-UHFFFAOYSA-M
MW452.39 g/mol
LogP1.46
Rot. Bonds4

About 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate

6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 158918962) has the molecular formula C18H13F3N5O4S- and a molecular weight of 452.39 g/mol. Its IUPAC name is 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID158918962
Molecular FormulaC18H13F3N5O4S-
Molecular Weight452.39 g/mol
Exact Mass452.06
IUPAC Name6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCS(=O)(=O)c1cn2cc(C(=O)[O-])nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C18H14F3N5O4S/c1-3-31(29,30)13-8-26-7-11(17(27)28)23-15(26)4-9(13)16-24-10-5-14(18(19,20)21)22-6-12(10)25(16)2/h4-8H,3H2,1-2H3,(H,27,28)/p-1
InChIKeyJHPADYDKWGFXQA-UHFFFAOYSA-M
XLogP1.46
TPSA122.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate (CID 158918962) is 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate is CCS(=O)(=O)c1cn2cc(C(=O)[O-])nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is JHPADYDKWGFXQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F3N5O4S/c1-3-31(29,30)13-8-26-7-11(17(27)28)23-15(26)4-9(13)16-24-10-5-14(18(19,20)21)22-6-12(10)25(16)2/h4-8H,3H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate?
6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 452.39 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 158918962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).