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

C19H22F3N3O5S — CID 44611369

IUPACethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O5S/c1-3-30-18(26)11-25-17-6-4-5-16(15(17)10-23-25)24-31(27,28)14-8-12(19(20,21)22)7-13(9-14)29-2/h7-10,16,24H,3-6,11H2,1-2H3/t16-/m1/s1
InChIKeyCVYNCDUFJXSGEZ-MRXNPFEDSA-N
MW461.46 g/mol
LogP2.83
Rot. Bonds7

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

ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 44611369) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID44611369
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Nameethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O5S/c1-3-30-18(26)11-25-17-6-4-5-16(15(17)10-23-25)24-31(27,28)14-8-12(19(20,21)22)7-13(9-14)29-2/h7-10,16,24H,3-6,11H2,1-2H3/t16-/m1/s1
InChIKeyCVYNCDUFJXSGEZ-MRXNPFEDSA-N
XLogP2.83
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 44611369) is ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(OC)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is CVYNCDUFJXSGEZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-3-30-18(26)11-25-17-6-4-5-16(15(17)10-23-25)24-31(27,28)14-8-12(19(20,21)22)7-13(9-14)29-2/h7-10,16,24H,3-6,11H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 461.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 44611369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).