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

C25H25F4N3O5S — CID 59153045

IUPACethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(Oc2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N3O5S/c1-3-36-24(33)15-32-23-6-4-5-22(21(23)14-30-32)31(2)38(34,35)20-12-16(25(27,28)29)11-19(13-20)37-18-9-7-17(26)8-10-18/h7-14,22H,3-6,15H2,1-2H3/t22-/m1/s1
InChIKeyWOQWTFYPKQXNOG-JOCHJYFZSA-N
MW555.55 g/mol
LogP5.09
Rot. Bonds8

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

ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59153045) has the molecular formula C25H25F4N3O5S and a molecular weight of 555.55 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59153045
Molecular FormulaC25H25F4N3O5S
Molecular Weight555.55 g/mol
Exact Mass555.15
IUPAC Nameethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(Oc2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N3O5S/c1-3-36-24(33)15-32-23-6-4-5-22(21(23)14-30-32)31(2)38(34,35)20-12-16(25(27,28)29)11-19(13-20)37-18-9-7-17(26)8-10-18/h7-14,22H,3-6,15H2,1-2H3/t22-/m1/s1
InChIKeyWOQWTFYPKQXNOG-JOCHJYFZSA-N
XLogP5.09
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59153045) is ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-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]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=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]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is WOQWTFYPKQXNOG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25F4N3O5S/c1-3-36-24(33)15-32-23-6-4-5-22(21(23)14-30-32)31(2)38(34,35)20-12-16(25(27,28)29)11-19(13-20)37-18-9-7-17(26)8-10-18/h7-14,22H,3-6,15H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 555.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59153045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).