6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid

C23H20ClFN4O2S — CID 174240910

About 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid

6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid (PubChem CID 174240910) has the molecular formula C23H20ClFN4O2S and a molecular weight of 470.96 g/mol. Its IUPAC name is 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
• PubChem CID: 174240910
• Molecular Formula: C23H20ClFN4O2S
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.10
• IUPAC Name: 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
• SMILES: CCCn1cc(-c2c(C3CC3Cl)ccc3c(Sc4cccc(C(=O)O)n4)c[nH]c23)c(F)n1
• InChI: InChI=1S/C23H20ClFN4O2S/c1-2-8-29-11-15(22(25)28-29)20-12(14-9-16(14)24)6-7-13-18(10-26-21(13)20)32-19-5-3-4-17(27-19)23(30)31/h3-7,10-11,14,16,26H,2,8-9H2,1H3,(H,30,31)
• InChIKey: SEXULIASTXHHPV-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid (CID 174240910) is 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid is CCCn1cc(-c2c(C3CC3Cl)ccc3c(Sc4cccc(C(=O)O)n4)c[nH]c23)c(F)n1.

What is the InChIKey of 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid?

The InChIKey is SEXULIASTXHHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S/c1-2-8-29-11-15(22(25)28-29)20-12(14-9-16(14)24)6-7-13-18(10-26-21(13)20)32-19-5-3-4-17(27-19)23(30)31/h3-7,10-11,14,16,26H,2,8-9H2,1H3,(H,30,31).

What are the key properties of 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid?

6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 470.96 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 174240910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).