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

C21H20BrFN4O5S — CID 44611581

IUPAC2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C21H20BrFN4O5S/c1-26(18-3-2-4-19-16(18)11-25-27(19)12-20(28)29)33(30,31)15-9-17(22)21(24-10-15)32-14-7-5-13(23)6-8-14/h5-11,18H,2-4,12H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyIMNRWUMGHNTHME-GOSISDBHSA-N
MW539.38 g/mol
LogP3.75
Rot. Bonds7

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

2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611581) has the molecular formula C21H20BrFN4O5S and a molecular weight of 539.38 g/mol. Its IUPAC name is 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611581
Molecular FormulaC21H20BrFN4O5S
Molecular Weight539.38 g/mol
Exact Mass538.03
IUPAC Name2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C21H20BrFN4O5S/c1-26(18-3-2-4-19-16(18)11-25-27(19)12-20(28)29)33(30,31)15-9-17(22)21(24-10-15)32-14-7-5-13(23)6-8-14/h5-11,18H,2-4,12H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyIMNRWUMGHNTHME-GOSISDBHSA-N
XLogP3.75
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611581) is 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is IMNRWUMGHNTHME-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20BrFN4O5S/c1-26(18-3-2-4-19-16(18)11-25-27(19)12-20(28)29)33(30,31)15-9-17(22)21(24-10-15)32-14-7-5-13(23)6-8-14/h5-11,18H,2-4,12H2,1H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 539.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).