1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C29H25F3N4O5S — CID 130242321

About 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130242321) has the molecular formula C29H25F3N4O5S and a molecular weight of 598.60 g/mol. Its IUPAC name is 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 130242321
• Molecular Formula: C29H25F3N4O5S
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.15
• IUPAC Name: 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CCN(SCC(=O)O)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
• InChI: InChI=1S/C29H25F3N4O5S/c1-17-5-8-24(41-15-18-6-7-20-14-35(42-16-26(37)38)10-9-19(20)12-18)21(11-17)23-3-2-4-25(34-23)36-27(29(30,31)32)22(13-33-36)28(39)40/h2-8,11-13H,9-10,14-16H2,1H3,(H,37,38)(H,39,40)
• InChIKey: ICAHAEOTSHHSFT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130242321) is 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(SCC(=O)O)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.

What is the InChIKey of 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is ICAHAEOTSHHSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O5S/c1-17-5-8-24(41-15-18-6-7-20-14-35(42-16-26(37)38)10-9-19(20)12-18)21(11-17)23-3-2-4-25(34-23)36-27(29(30,31)32)22(13-33-36)28(39)40/h2-8,11-13H,9-10,14-16H2,1H3,(H,37,38)(H,39,40).

What are the key properties of 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 598.60 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130242321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).