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

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 Name: 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
• Molecular Formula: C₂₇H₂₇F₃N₄O₅S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.17
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)Cc1ccc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4OCC(F)(F)F)nn3c2)cc1
• InChI: 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)
• InChIKey: JRORVJSJMQWTHV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 159003086 — identifiers, structure, computed properties (public domain)

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