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

C21H26F3N3O6S2 — CID 66773064

IUPAC2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCC(C)CS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C21H26F3N3O6S2/c1-13(2)12-34(30,31)15-7-14(21(22,23)24)8-16(9-15)35(32,33)26(3)18-5-4-6-19-17(18)10-25-27(19)11-20(28)29/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,28,29)/t18-/m1/s1
InChIKeyIUMURGLRCLSYCU-GOSISDBHSA-N
MW537.58 g/mol
LogP3.11
Rot. Bonds8

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

2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66773064) has the molecular formula C21H26F3N3O6S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66773064
Molecular FormulaC21H26F3N3O6S2
Molecular Weight537.58 g/mol
Exact Mass537.12
IUPAC Name2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCC(C)CS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C21H26F3N3O6S2/c1-13(2)12-34(30,31)15-7-14(21(22,23)24)8-16(9-15)35(32,33)26(3)18-5-4-6-19-17(18)10-25-27(19)11-20(28)29/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,28,29)/t18-/m1/s1
InChIKeyIUMURGLRCLSYCU-GOSISDBHSA-N
XLogP3.11
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66773883
2-[4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66772335
2-[(4R)-4-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610870
2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612261
ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66772615
methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
CID 66773006
2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 59153108
methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
CID 59153069
methyl 2-[(4R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
CID 66782586
2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612688
2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 59152917
2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782541

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66773064) is 2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CC(C)CS(=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-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is IUMURGLRCLSYCU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26F3N3O6S2/c1-13(2)12-34(30,31)15-7-14(21(22,23)24)8-16(9-15)35(32,33)26(3)18-5-4-6-19-17(18)10-25-27(19)11-20(28)29/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[methyl-[3-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 537.58 g/mol, XLogP of 3.11, 8 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-(2-methylpropylsulfonyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66773064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).