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

C22H20ClF2N3O5S — CID 44610816

IUPAC2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C22H20ClF2N3O5S/c1-27(18-3-2-4-19-15(18)11-26-28(19)12-22(29)30)34(31,32)14-6-8-20(16(23)10-14)33-21-7-5-13(24)9-17(21)25/h5-11,18H,2-4,12H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyFXJHDAJYUKHQTM-GOSISDBHSA-N
MW511.93 g/mol
LogP4.39
Rot. Bonds7

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

2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610816) has the molecular formula C22H20ClF2N3O5S and a molecular weight of 511.93 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610816
Molecular FormulaC22H20ClF2N3O5S
Molecular Weight511.93 g/mol
Exact Mass511.08
IUPAC Name2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C22H20ClF2N3O5S/c1-27(18-3-2-4-19-15(18)11-26-28(19)12-22(29)30)34(31,32)14-6-8-20(16(23)10-14)33-21-7-5-13(24)9-17(21)25/h5-11,18H,2-4,12H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyFXJHDAJYUKHQTM-GOSISDBHSA-N
XLogP4.39
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)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-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610816) is 2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)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)cc2F)c(Cl)c1.
What is the InChIKey of 2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is FXJHDAJYUKHQTM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20ClF2N3O5S/c1-27(18-3-2-4-19-15(18)11-26-28(19)12-22(29)30)34(31,32)14-6-8-20(16(23)10-14)33-21-7-5-13(24)9-17(21)25/h5-11,18H,2-4,12H2,1H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 511.93 g/mol, XLogP of 4.39, 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-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).