3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid

C20H16F3N3O4S2 — CID 59808927

IUPAC3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid
SMILESCn1nc(-c2ccc(S(=O)(=O)n3ccc4cc(CCC(=O)O)ccc43)s2)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N3O4S2/c1-25-17(20(21,22)23)11-14(24-25)16-5-7-19(31-16)32(29,30)26-9-8-13-10-12(2-4-15(13)26)3-6-18(27)28/h2,4-5,7-11H,3,6H2,1H3,(H,27,28)
InChIKeyCMELRJHEWYEQJZ-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.38
Rot. Bonds6

About 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid

3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid (PubChem CID 59808927) has the molecular formula C20H16F3N3O4S2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid
PubChem CID59808927
Molecular FormulaC20H16F3N3O4S2
Molecular Weight483.49 g/mol
Exact Mass483.05
IUPAC Name3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid
SMILESCn1nc(-c2ccc(S(=O)(=O)n3ccc4cc(CCC(=O)O)ccc43)s2)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N3O4S2/c1-25-17(20(21,22)23)11-14(24-25)16-5-7-19(31-16)32(29,30)26-9-8-13-10-12(2-4-15(13)26)3-6-18(27)28/h2,4-5,7-11H,3,6H2,1H3,(H,27,28)
InChIKeyCMELRJHEWYEQJZ-UHFFFAOYSA-N
XLogP4.38
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid (CID 59808927) is 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid is Cn1nc(-c2ccc(S(=O)(=O)n3ccc4cc(CCC(=O)O)ccc43)s2)cc1C(F)(F)F.
What is the InChIKey of 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid?
The InChIKey is CMELRJHEWYEQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S2/c1-25-17(20(21,22)23)11-14(24-25)16-5-7-19(31-16)32(29,30)26-9-8-13-10-12(2-4-15(13)26)3-6-18(27)28/h2,4-5,7-11H,3,6H2,1H3,(H,27,28).
What are the key properties of 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid?
3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid has a molecular weight of 483.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid is sourced from PubChem (CID 59808927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).