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

C35H31F3N4O3 — CID 66548029

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

1-[6-[5-methyl-2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66548029) has the molecular formula C35H31F3N4O3 and a molecular weight of 612.65 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-(2-phenylethyl)-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-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 66548029
• Molecular Formula: C35H31F3N4O3
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.23
• IUPAC Name: 1-[6-[5-methyl-2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CCN(CCc2ccccc2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
• InChI: InChI=1S/C35H31F3N4O3/c1-23-10-13-31(28(18-23)30-8-5-9-32(40-30)42-33(35(36,37)38)29(20-39-42)34(43)44)45-22-25-11-12-27-21-41(17-15-26(27)19-25)16-14-24-6-3-2-4-7-24/h2-13,18-20H,14-17,21-22H2,1H3,(H,43,44)
• InChIKey: BKCJWXUGLQAAIA-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-[[2-(2-phenylethyl)-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-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66548029) is 1-[6-[5-methyl-2-[[2-(2-phenylethyl)-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-phenylethyl)-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-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(CCc2ccccc2)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-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is BKCJWXUGLQAAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O3/c1-23-10-13-31(28(18-23)30-8-5-9-32(40-30)42-33(35(36,37)38)29(20-39-42)34(43)44)45-22-25-11-12-27-21-41(17-15-26(27)19-25)16-14-24-6-3-2-4-7-24/h2-13,18-20H,14-17,21-22H2,1H3,(H,43,44).

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

1-[6-[5-methyl-2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 612.65 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-methyl-2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66548029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).