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

C20H19FN4O5S — CID 44611846

IUPAC2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C20H19FN4O5S/c21-13-4-6-14(7-5-13)30-19-9-8-15(10-22-19)31(28,29)24-17-2-1-3-18-16(17)11-23-25(18)12-20(26)27/h4-11,17,24H,1-3,12H2,(H,26,27)
InChIKeyMGOAXZIOGOJYRY-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.65
Rot. Bonds7

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

2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611846) has the molecular formula C20H19FN4O5S and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611846
Molecular FormulaC20H19FN4O5S
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC Name2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C20H19FN4O5S/c21-13-4-6-14(7-5-13)30-19-9-8-15(10-22-19)31(28,29)24-17-2-1-3-18-16(17)11-23-25(18)12-20(26)27/h4-11,17,24H,1-3,12H2,(H,26,27)
InChIKeyMGOAXZIOGOJYRY-UHFFFAOYSA-N
XLogP2.65
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611846) is 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is MGOAXZIOGOJYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S/c21-13-4-6-14(7-5-13)30-19-9-8-15(10-22-19)31(28,29)24-17-2-1-3-18-16(17)11-23-25(18)12-20(26)27/h4-11,17,24H,1-3,12H2,(H,26,27).
What are the key properties of 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 446.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).