3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

C18H17F6N3O4S — CID 75082165

IUPAC3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2c1CCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O4S/c19-17(20,21)10-6-11(18(22,23)24)8-12(7-10)32(30,31)26-14-2-1-3-15-13(14)9-25-27(15)5-4-16(28)29/h6-9,14,26H,1-5H2,(H,28,29)
InChIKeyWNUDJDCWKUOKFA-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.75
Rot. Bonds6

About 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (PubChem CID 75082165) has the molecular formula C18H17F6N3O4S and a molecular weight of 485.41 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
PubChem CID75082165
Molecular FormulaC18H17F6N3O4S
Molecular Weight485.41 g/mol
Exact Mass485.08
IUPAC Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2c1CCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O4S/c19-17(20,21)10-6-11(18(22,23)24)8-12(7-10)32(30,31)26-14-2-1-3-15-13(14)9-25-27(15)5-4-16(28)29/h6-9,14,26H,1-5H2,(H,28,29)
InChIKeyWNUDJDCWKUOKFA-UHFFFAOYSA-N
XLogP3.75
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid with MolForge

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Related Compounds

3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 59152897
CID 89105285
CID 89105285
2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 150080243
N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide
CID 162561313
3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 66782255
2-[[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl]acetic acid
CID 43697511
2-[4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66772335
methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
CID 66773006
2-[(4R)-4-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610870
ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611372
2-[4-[(2,4-dichlorophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611778
methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
CID 59153069

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (CID 75082165) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is O=C(O)CCn1ncc2c1CCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The InChIKey is WNUDJDCWKUOKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O4S/c19-17(20,21)10-6-11(18(22,23)24)8-12(7-10)32(30,31)26-14-2-1-3-15-13(14)9-25-27(15)5-4-16(28)29/h6-9,14,26H,1-5H2,(H,28,29).
What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid has a molecular weight of 485.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is sourced from PubChem (CID 75082165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).