3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid

C21H16F3N3O6S2 — CID 58837911

IUPAC3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
SMILESCn1nc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc5c(cc43)OCO5)s2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O6S2/c1-26-18(21(22,23)24)7-13(25-26)17-3-5-20(34-17)35(30,31)27-9-11(2-4-19(28)29)12-6-15-16(8-14(12)27)33-10-32-15/h3,5-9H,2,4,10H2,1H3,(H,28,29)
InChIKeyGRNURJLWBSFLHS-UHFFFAOYSA-N
MW527.50 g/mol
LogP4.11
Rot. Bonds6

About 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid

3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid (PubChem CID 58837911) has the molecular formula C21H16F3N3O6S2 and a molecular weight of 527.50 g/mol. Its IUPAC name is 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
PubChem CID58837911
Molecular FormulaC21H16F3N3O6S2
Molecular Weight527.50 g/mol
Exact Mass527.04
IUPAC Name3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
SMILESCn1nc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc5c(cc43)OCO5)s2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O6S2/c1-26-18(21(22,23)24)7-13(25-26)17-3-5-20(34-17)35(30,31)27-9-11(2-4-19(28)29)12-6-15-16(8-14(12)27)33-10-32-15/h3,5-9H,2,4,10H2,1H3,(H,28,29)
InChIKeyGRNURJLWBSFLHS-UHFFFAOYSA-N
XLogP4.11
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid (CID 58837911) is 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid is Cn1nc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc5c(cc43)OCO5)s2)cc1C(F)(F)F.
What is the InChIKey of 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The InChIKey is GRNURJLWBSFLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O6S2/c1-26-18(21(22,23)24)7-13(25-26)17-3-5-20(34-17)35(30,31)27-9-11(2-4-19(28)29)12-6-15-16(8-14(12)27)33-10-32-15/h3,5-9H,2,4,10H2,1H3,(H,28,29).
What are the key properties of 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid has a molecular weight of 527.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid is sourced from PubChem (CID 58837911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).