ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C23H22BrF3N4O5S — CID 59152999

IUPACethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C23H22BrF3N4O5S/c1-2-35-21(32)13-31-20-5-3-4-19(17(20)12-29-31)30-37(33,34)16-10-18(24)22(28-11-16)36-15-8-6-14(7-9-15)23(25,26)27/h6-12,19,30H,2-5,13H2,1H3
InChIKeyQTKRKGZEAJRAGK-UHFFFAOYSA-N
MW603.42 g/mol
LogP4.77
Rot. Bonds8

About ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59152999) has the molecular formula C23H22BrF3N4O5S and a molecular weight of 603.42 g/mol. Its IUPAC name is ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59152999
Molecular FormulaC23H22BrF3N4O5S
Molecular Weight603.42 g/mol
Exact Mass602.04
IUPAC Nameethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C23H22BrF3N4O5S/c1-2-35-21(32)13-31-20-5-3-4-19(17(20)12-29-31)30-37(33,34)16-10-18(24)22(28-11-16)36-15-8-6-14(7-9-15)23(25,26)27/h6-12,19,30H,2-5,13H2,1H3
InChIKeyQTKRKGZEAJRAGK-UHFFFAOYSA-N
XLogP4.77
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59152999) is ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is QTKRKGZEAJRAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O5S/c1-2-35-21(32)13-31-20-5-3-4-19(17(20)12-29-31)30-37(33,34)16-10-18(24)22(28-11-16)36-15-8-6-14(7-9-15)23(25,26)27/h6-12,19,30H,2-5,13H2,1H3.
What are the key properties of ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 603.42 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59152999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).