3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid

C17H15ClF2InN3O2S — CID 171722910

IUPAC3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid
SMILESCC(C)n1cc([In]2C(N)=C(Cl)C(Sc3cccc(C(=O)O)c3F)=C2F)cn1
InChIInChI=1S/C11H6ClF2NO2S.C6H9N2.In/c12-7(5-15)9(4-13)18-8-3-1-2-6(10(8)14)11(16)17;1-6(2)8-5-3-4-7-8;/h1-3H,15H2,(H,16,17);4-6H,1-2H3;
InChIKeyIBOXSDONBNHVGK-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.48
Rot. Bonds5

About 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid

3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid (PubChem CID 171722910) has the molecular formula C17H15ClF2InN3O2S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid
PubChem CID171722910
Molecular FormulaC17H15ClF2InN3O2S
Molecular Weight513.66 g/mol
Exact Mass512.96
IUPAC Name3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid
SMILESCC(C)n1cc([In]2C(N)=C(Cl)C(Sc3cccc(C(=O)O)c3F)=C2F)cn1
InChIInChI=1S/C11H6ClF2NO2S.C6H9N2.In/c12-7(5-15)9(4-13)18-8-3-1-2-6(10(8)14)11(16)17;1-6(2)8-5-3-4-7-8;/h1-3H,15H2,(H,16,17);4-6H,1-2H3;
InChIKeyIBOXSDONBNHVGK-UHFFFAOYSA-N
XLogP3.48
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid?
The IUPAC name of 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid (CID 171722910) is 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid.
What is the SMILES notation for 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid is CC(C)n1cc([In]2C(N)=C(Cl)C(Sc3cccc(C(=O)O)c3F)=C2F)cn1.
What is the InChIKey of 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid?
The InChIKey is IBOXSDONBNHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2NO2S.C6H9N2.In/c12-7(5-15)9(4-13)18-8-3-1-2-6(10(8)14)11(16)17;1-6(2)8-5-3-4-7-8;/h1-3H,15H2,(H,16,17);4-6H,1-2H3;.
What are the key properties of 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid?
3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid has a molecular weight of 513.66 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 171722910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).