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

C20H17BrF2N4O5S — CID 44611720

IUPAC2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C20H17BrF2N4O5S/c21-14-7-12(8-24-20(14)32-11-4-5-15(22)16(23)6-11)33(30,31)26-17-2-1-3-18-13(17)9-25-27(18)10-19(28)29/h4-9,17,26H,1-3,10H2,(H,28,29)
InChIKeyXAOUQWSAUIPQMX-UHFFFAOYSA-N
MW543.35 g/mol
LogP3.55
Rot. Bonds7

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

2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611720) has the molecular formula C20H17BrF2N4O5S and a molecular weight of 543.35 g/mol. Its IUPAC name is 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611720
Molecular FormulaC20H17BrF2N4O5S
Molecular Weight543.35 g/mol
Exact Mass542.01
IUPAC Name2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C20H17BrF2N4O5S/c21-14-7-12(8-24-20(14)32-11-4-5-15(22)16(23)6-11)33(30,31)26-17-2-1-3-18-13(17)9-25-27(18)10-19(28)29/h4-9,17,26H,1-3,10H2,(H,28,29)
InChIKeyXAOUQWSAUIPQMX-UHFFFAOYSA-N
XLogP3.55
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.35
LogP ≤ 53.55
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-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611720) is 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)c(F)c2)c(Br)c1.
What is the InChIKey of 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is XAOUQWSAUIPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O5S/c21-14-7-12(8-24-20(14)32-11-4-5-15(22)16(23)6-11)33(30,31)26-17-2-1-3-18-13(17)9-25-27(18)10-19(28)29/h4-9,17,26H,1-3,10H2,(H,28,29).
What are the key properties of 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 543.35 g/mol, XLogP of 3.55, 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-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).