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

C21H18BrF3N4O5S — CID 44611716

IUPAC2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C21H18BrF3N4O5S/c22-16-8-14(9-26-20(16)34-13-6-4-12(5-7-13)21(23,24)25)35(32,33)28-17-2-1-3-18-15(17)10-27-29(18)11-19(30)31/h4-10,17,28H,1-3,11H2,(H,30,31)
InChIKeyUATUYAUFYTXCSU-UHFFFAOYSA-N
MW575.36 g/mol
LogP4.29
Rot. Bonds7

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

2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611716) has the molecular formula C21H18BrF3N4O5S and a molecular weight of 575.36 g/mol. Its IUPAC name is 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611716
Molecular FormulaC21H18BrF3N4O5S
Molecular Weight575.36 g/mol
Exact Mass574.01
IUPAC Name2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C21H18BrF3N4O5S/c22-16-8-14(9-26-20(16)34-13-6-4-12(5-7-13)21(23,24)25)35(32,33)28-17-2-1-3-18-15(17)10-27-29(18)11-19(30)31/h4-10,17,28H,1-3,11H2,(H,30,31)
InChIKeyUATUYAUFYTXCSU-UHFFFAOYSA-N
XLogP4.29
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.36
LogP ≤ 54.29
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-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611716) is 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is UATUYAUFYTXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O5S/c22-16-8-14(9-26-20(16)34-13-6-4-12(5-7-13)21(23,24)25)35(32,33)28-17-2-1-3-18-15(17)10-27-29(18)11-19(30)31/h4-10,17,28H,1-3,11H2,(H,30,31).
What are the key properties of 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 575.36 g/mol, XLogP of 4.29, 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-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).