2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C20H18BrFN4O5S — CID 44611715

IUPAC2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C20H18BrFN4O5S/c21-16-8-14(9-23-20(16)31-13-6-4-12(22)5-7-13)32(29,30)25-17-2-1-3-18-15(17)10-24-26(18)11-19(27)28/h4-10,17,25H,1-3,11H2,(H,27,28)
InChIKeyCBDDHEAJXIYHFA-UHFFFAOYSA-N
MW525.36 g/mol
LogP3.41
Rot. Bonds7

About 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611715) has the molecular formula C20H18BrFN4O5S and a molecular weight of 525.36 g/mol. Its IUPAC name is 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611715
Molecular FormulaC20H18BrFN4O5S
Molecular Weight525.36 g/mol
Exact Mass524.02
IUPAC Name2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C20H18BrFN4O5S/c21-16-8-14(9-23-20(16)31-13-6-4-12(22)5-7-13)32(29,30)25-17-2-1-3-18-15(17)10-24-26(18)11-19(27)28/h4-10,17,25H,1-3,11H2,(H,27,28)
InChIKeyCBDDHEAJXIYHFA-UHFFFAOYSA-N
XLogP3.41
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611715) is 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is CBDDHEAJXIYHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O5S/c21-16-8-14(9-23-20(16)31-13-6-4-12(22)5-7-13)32(29,30)25-17-2-1-3-18-15(17)10-24-26(18)11-19(27)28/h4-10,17,25H,1-3,11H2,(H,27,28).
What are the key properties of 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 525.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).