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

C22H21BrFN3O5S — CID 44610933

IUPAC2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C22H21BrFN3O5S/c1-26(19-3-2-4-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-9-10-21(18(23)11-16)32-15-7-5-14(24)6-8-15/h5-12,19H,2-4,13H2,1H3,(H,28,29)/t19-/m1/s1
InChIKeyQSMDGAVLUPPWQT-LJQANCHMSA-N
MW538.40 g/mol
LogP4.36
Rot. Bonds7

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

2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610933) has the molecular formula C22H21BrFN3O5S and a molecular weight of 538.40 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610933
Molecular FormulaC22H21BrFN3O5S
Molecular Weight538.40 g/mol
Exact Mass537.04
IUPAC Name2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C22H21BrFN3O5S/c1-26(19-3-2-4-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-9-10-21(18(23)11-16)32-15-7-5-14(24)6-8-15/h5-12,19H,2-4,13H2,1H3,(H,28,29)/t19-/m1/s1
InChIKeyQSMDGAVLUPPWQT-LJQANCHMSA-N
XLogP4.36
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610933) is 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is QSMDGAVLUPPWQT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21BrFN3O5S/c1-26(19-3-2-4-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-9-10-21(18(23)11-16)32-15-7-5-14(24)6-8-15/h5-12,19H,2-4,13H2,1H3,(H,28,29)/t19-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 538.40 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).