3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

C21H20BrClN4O5S — CID 66782255

IUPAC3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C21H20BrClN4O5S/c22-17-10-15(11-24-21(17)32-14-6-4-13(23)5-7-14)33(30,31)26-18-2-1-3-19-16(18)12-25-27(19)9-8-20(28)29/h4-7,10-12,18,26H,1-3,8-9H2,(H,28,29)
InChIKeyYEOGDFBHASLKOR-UHFFFAOYSA-N
MW555.84 g/mol
LogP4.32
Rot. Bonds8

About 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (PubChem CID 66782255) has the molecular formula C21H20BrClN4O5S and a molecular weight of 555.84 g/mol. Its IUPAC name is 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
PubChem CID66782255
Molecular FormulaC21H20BrClN4O5S
Molecular Weight555.84 g/mol
Exact Mass554.00
IUPAC Name3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C21H20BrClN4O5S/c22-17-10-15(11-24-21(17)32-14-6-4-13(23)5-7-14)33(30,31)26-18-2-1-3-19-16(18)12-25-27(19)9-8-20(28)29/h4-7,10-12,18,26H,1-3,8-9H2,(H,28,29)
InChIKeyYEOGDFBHASLKOR-UHFFFAOYSA-N
XLogP4.32
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.84
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (CID 66782255) is 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is O=C(O)CCn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The InChIKey is YEOGDFBHASLKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O5S/c22-17-10-15(11-24-21(17)32-14-6-4-13(23)5-7-14)33(30,31)26-18-2-1-3-19-16(18)12-25-27(19)9-8-20(28)29/h4-7,10-12,18,26H,1-3,8-9H2,(H,28,29).
What are the key properties of 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid has a molecular weight of 555.84 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is sourced from PubChem (CID 66782255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).