2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C21H24F3N3O6S2 — CID 44612500

IUPAC2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C21H24F3N3O6S2/c22-21(23,24)13-8-15(34(30,31)14-4-1-2-5-14)10-16(9-13)35(32,33)26-18-6-3-7-19-17(18)11-25-27(19)12-20(28)29/h8-11,14,18,26H,1-7,12H2,(H,28,29)/t18-/m1/s1
InChIKeyHCFZROOVYMIWGY-GOSISDBHSA-N
MW535.57 g/mol
LogP3.06
Rot. Bonds7

About 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612500) has the molecular formula C21H24F3N3O6S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44612500
Molecular FormulaC21H24F3N3O6S2
Molecular Weight535.57 g/mol
Exact Mass535.11
IUPAC Name2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C21H24F3N3O6S2/c22-21(23,24)13-8-15(34(30,31)14-4-1-2-5-14)10-16(9-13)35(32,33)26-18-6-3-7-19-17(18)11-25-27(19)12-20(28)29/h8-11,14,18,26H,1-7,12H2,(H,28,29)/t18-/m1/s1
InChIKeyHCFZROOVYMIWGY-GOSISDBHSA-N
XLogP3.06
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-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-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612500) is 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CCCC2)c1.
What is the InChIKey of 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is HCFZROOVYMIWGY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24F3N3O6S2/c22-21(23,24)13-8-15(34(30,31)14-4-1-2-5-14)10-16(9-13)35(32,33)26-18-6-3-7-19-17(18)11-25-27(19)12-20(28)29/h8-11,14,18,26H,1-7,12H2,(H,28,29)/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 535.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).