tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate

C20H22F3N5O5S — CID 155685452

IUPACtert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate
SMILESCCS(=O)(=O)c1cc(N(C)C(=O)OC(C)(C)C)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C20H22F3N5O5S/c1-6-34(31,32)14-10-13(26(5)18(30)33-19(2,3)4)11-24-16(14)28-17(29)27-8-7-12(20(21,22)23)9-15(27)25-28/h7-11H,6H2,1-5H3
InChIKeyQUYJDSYBIMJJPZ-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate

tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate (PubChem CID 155685452) has the molecular formula C20H22F3N5O5S and a molecular weight of 501.49 g/mol. Its IUPAC name is tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate
PubChem CID155685452
Molecular FormulaC20H22F3N5O5S
Molecular Weight501.49 g/mol
Exact Mass501.13
IUPAC Nametert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate
SMILESCCS(=O)(=O)c1cc(N(C)C(=O)OC(C)(C)C)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C20H22F3N5O5S/c1-6-34(31,32)14-10-13(26(5)18(30)33-19(2,3)4)11-24-16(14)28-17(29)27-8-7-12(20(21,22)23)9-15(27)25-28/h7-11H,6H2,1-5H3
InChIKeyQUYJDSYBIMJJPZ-UHFFFAOYSA-N
XLogP3.06
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate (CID 155685452) is tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate is CCS(=O)(=O)c1cc(N(C)C(=O)OC(C)(C)C)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O.
What is the InChIKey of tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate?
The InChIKey is QUYJDSYBIMJJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O5S/c1-6-34(31,32)14-10-13(26(5)18(30)33-19(2,3)4)11-24-16(14)28-17(29)27-8-7-12(20(21,22)23)9-15(27)25-28/h7-11H,6H2,1-5H3.
What are the key properties of tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate?
tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate has a molecular weight of 501.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 155685452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).