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

C20H24F3N3O6S2 — CID 44557916

IUPAC2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C20H24F3N3O6S2/c1-12(2)33(29,30)14-7-13(20(21,22)23)8-15(9-14)34(31,32)25(3)17-5-4-6-18-16(17)10-24-26(18)11-19(27)28/h7-10,12,17H,4-6,11H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyKWILJFMHYVXSDV-QGZVFWFLSA-N
MW523.56 g/mol
LogP2.87
Rot. Bonds7

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

2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44557916) has the molecular formula C20H24F3N3O6S2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44557916
Molecular FormulaC20H24F3N3O6S2
Molecular Weight523.56 g/mol
Exact Mass523.11
IUPAC Name2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C20H24F3N3O6S2/c1-12(2)33(29,30)14-7-13(20(21,22)23)8-15(9-14)34(31,32)25(3)17-5-4-6-18-16(17)10-24-26(18)11-19(27)28/h7-10,12,17H,4-6,11H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyKWILJFMHYVXSDV-QGZVFWFLSA-N
XLogP2.87
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-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-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44557916) is 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CC(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1.
What is the InChIKey of 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is KWILJFMHYVXSDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24F3N3O6S2/c1-12(2)33(29,30)14-7-13(20(21,22)23)8-15(9-14)34(31,32)25(3)17-5-4-6-18-16(17)10-24-26(18)11-19(27)28/h7-10,12,17H,4-6,11H2,1-3H3,(H,27,28)/t17-/m1/s1.
What are the key properties of 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 523.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44557916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).