ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C26H27F4N3O5S — CID 162586901

About ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 162586901) has the molecular formula C26H27F4N3O5S and a molecular weight of 569.58 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
• PubChem CID: 162586901
• Molecular Formula: C26H27F4N3O5S
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.16
• IUPAC Name: ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)CS(=O)(=O)c1cc(Oc2ccc(F)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H27F4N3O5S/c1-3-37-25(34)15-33-24-6-4-5-23(22(24)14-31-33)32(2)16-39(35,36)21-12-17(26(28,29)30)11-20(13-21)38-19-9-7-18(27)8-10-19/h7-14,23H,3-6,15-16H2,1-2H3/t23-/m1/s1
• InChIKey: QWJMYDQOMUEAEU-HSZRJFAPSA-N
• XLogP: 5.14
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?

The IUPAC name of ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 162586901) is ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)CS(=O)(=O)c1cc(Oc2ccc(F)cc2)cc(C(F)(F)F)c1.

What is the InChIKey of ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?

The InChIKey is QWJMYDQOMUEAEU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27F4N3O5S/c1-3-37-25(34)15-33-24-6-4-5-23(22(24)14-31-33)32(2)16-39(35,36)21-12-17(26(28,29)30)11-20(13-21)38-19-9-7-18(27)8-10-19/h7-14,23H,3-6,15-16H2,1-2H3/t23-/m1/s1.

What are the key properties of ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?

ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 569.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 162586901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).