tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate

C27H27F3N4O5S — CID 159003086

IUPACtert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4OCC(F)(F)F)nn3c2)cc1
InChIInChI=1S/C27H27F3N4O5S/c1-26(2,3)39-24(35)13-17-5-7-18(8-6-17)19-9-12-23-32-25(33-34(23)15-19)31-21-11-10-20(40(4,36)37)14-22(21)38-16-27(28,29)30/h5-12,14-15H,13,16H2,1-4H3,(H,31,33)
InChIKeyJRORVJSJMQWTHV-UHFFFAOYSA-N
MW576.60 g/mol
LogP5.37
Rot. Bonds8

About tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate

tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate (PubChem CID 159003086) has the molecular formula C27H27F3N4O5S and a molecular weight of 576.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
PubChem CID159003086
Molecular FormulaC27H27F3N4O5S
Molecular Weight576.60 g/mol
Exact Mass576.17
IUPAC Nametert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4OCC(F)(F)F)nn3c2)cc1
InChIInChI=1S/C27H27F3N4O5S/c1-26(2,3)39-24(35)13-17-5-7-18(8-6-17)19-9-12-23-32-25(33-34(23)15-19)31-21-11-10-20(40(4,36)37)14-22(21)38-16-27(28,29)30/h5-12,14-15H,13,16H2,1-4H3,(H,31,33)
InChIKeyJRORVJSJMQWTHV-UHFFFAOYSA-N
XLogP5.37
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one
CID 153214259
tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 146949020
N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-phenylacetamide
CID 66574821
2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate
CID 145418050
[4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid
CID 118092295
tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 159345068
N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline
CID 172535789
tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 123532627
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 70980453
3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)benzamide
CID 66574855
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide
CID 89157127
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 90034274

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate (CID 159003086) is tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4OCC(F)(F)F)nn3c2)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate?
The InChIKey is JRORVJSJMQWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5S/c1-26(2,3)39-24(35)13-17-5-7-18(8-6-17)19-9-12-23-32-25(33-34(23)15-19)31-21-11-10-20(40(4,36)37)14-22(21)38-16-27(28,29)30/h5-12,14-15H,13,16H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate?
tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate has a molecular weight of 576.60 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate is sourced from PubChem (CID 159003086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).