5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid

C29H34F2N4O3S — CID 138655231

About 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid (PubChem CID 138655231) has the molecular formula C29H34F2N4O3S and a molecular weight of 556.68 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid
• PubChem CID: 138655231
• Molecular Formula: C29H34F2N4O3S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.23
• IUPAC Name: 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid
• SMILES: Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)c(C(=O)O)cn4COCCS(C)(C)C)CCC3)cn1
• InChI: InChI=1S/C29H34F2N4O3S/c1-33-16-20(15-32-33)22-12-19-6-5-9-35(27(19)14-24(22)28(30)31)21-7-8-26-23(13-21)25(29(36)37)17-34(26)18-38-10-11-39(2,3)4/h7-8,12-17,28H,5-6,9-11,18H2,1-4H3,(H,36,37)
• InChIKey: VDXNDZFJFPBFPQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid?

The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid (CID 138655231) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid.

What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid?

The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid is Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)c(C(=O)O)cn4COCCS(C)(C)C)CCC3)cn1.

What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid?

The InChIKey is VDXNDZFJFPBFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O3S/c1-33-16-20(15-32-33)22-12-19-6-5-9-35(27(19)14-24(22)28(30)31)21-7-8-26-23(13-21)25(29(36)37)17-34(26)18-38-10-11-39(2,3)4/h7-8,12-17,28H,5-6,9-11,18H2,1-4H3,(H,36,37).

What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid?

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid has a molecular weight of 556.68 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid is sourced from PubChem (CID 138655231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).