benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate

C23H19F3N4O4S — CID 78324799

IUPACbenzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
SMILESCCS(=O)(=O)c1cc(C(=O)OCc2ccccc2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C23H19F3N4O4S/c1-3-35(32,33)18-9-15(22(31)34-13-14-7-5-4-6-8-14)11-27-19(18)21-29-17-10-16(23(24,25)26)12-28-20(17)30(21)2/h4-12H,3,13H2,1-2H3
InChIKeyQZLBKWUFIQRNFV-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.20
Rot. Bonds6

About benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate

benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate (PubChem CID 78324799) has the molecular formula C23H19F3N4O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
PubChem CID78324799
Molecular FormulaC23H19F3N4O4S
Molecular Weight504.49 g/mol
Exact Mass504.11
IUPAC Namebenzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
SMILESCCS(=O)(=O)c1cc(C(=O)OCc2ccccc2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C23H19F3N4O4S/c1-3-35(32,33)18-9-15(22(31)34-13-14-7-5-4-6-8-14)11-27-19(18)21-29-17-10-16(23(24,25)26)12-28-20(17)30(21)2/h4-12H,3,13H2,1-2H3
InChIKeyQZLBKWUFIQRNFV-UHFFFAOYSA-N
XLogP4.20
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The IUPAC name of benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate (CID 78324799) is benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate is CCS(=O)(=O)c1cc(C(=O)OCc2ccccc2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The InChIKey is QZLBKWUFIQRNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4S/c1-3-35(32,33)18-9-15(22(31)34-13-14-7-5-4-6-8-14)11-27-19(18)21-29-17-10-16(23(24,25)26)12-28-20(17)30(21)2/h4-12H,3,13H2,1-2H3.
What are the key properties of benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate has a molecular weight of 504.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 78324799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).