1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H35F3N4O4 — CID 66548204

About 1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66548204) has the molecular formula C34H35F3N4O4 and a molecular weight of 620.67 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 66548204
• Molecular Formula: C34H35F3N4O4
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.26
• IUPAC Name: 1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CCN(CCC2CCOCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
• InChI: InChI=1S/C34H35F3N4O4/c1-22-5-8-30(27(17-22)29-3-2-4-31(39-29)41-32(34(35,36)37)28(19-38-41)33(42)43)45-21-24-6-7-26-20-40(14-10-25(26)18-24)13-9-23-11-15-44-16-12-23/h2-8,17-19,23H,9-16,20-21H2,1H3,(H,42,43)
• InChIKey: BMPDQXPUEURZTK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66548204) is 1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(CCC2CCOCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.

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

The InChIKey is BMPDQXPUEURZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O4/c1-22-5-8-30(27(17-22)29-3-2-4-31(39-29)41-32(34(35,36)37)28(19-38-41)33(42)43)45-21-24-6-7-26-20-40(14-10-25(26)18-24)13-9-23-11-15-44-16-12-23/h2-8,17-19,23H,9-16,20-21H2,1H3,(H,42,43).

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

1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 620.67 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-methyl-2-[[2-[2-(oxan-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66548204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).