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

C32H31F3N4O4 — CID 66548031

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

1-[6-[5-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66548031) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-(oxan-3-yl)-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-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 66548031
• Molecular Formula: C32H31F3N4O4
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.23
• IUPAC Name: 1-[6-[5-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CCN(C2CCCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
• InChI: InChI=1S/C32H31F3N4O4/c1-20-7-10-28(43-18-21-8-9-23-17-38(12-11-22(23)15-21)24-4-3-13-42-19-24)25(14-20)27-5-2-6-29(37-27)39-30(32(33,34)35)26(16-36-39)31(40)41/h2,5-10,14-16,24H,3-4,11-13,17-19H2,1H3,(H,40,41)
• InChIKey: XFRROYGOQTWHIV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	6.08
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-(oxan-3-yl)-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-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66548031) is 1-[6-[5-methyl-2-[[2-(oxan-3-yl)-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-(oxan-3-yl)-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-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.

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

The InChIKey is XFRROYGOQTWHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c1-20-7-10-28(43-18-21-8-9-23-17-38(12-11-22(23)15-21)24-4-3-13-42-19-24)25(14-20)27-5-2-6-29(37-27)39-30(32(33,34)35)26(16-36-39)31(40)41/h2,5-10,14-16,24H,3-4,11-13,17-19H2,1H3,(H,40,41).

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

1-[6-[5-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 592.62 g/mol, XLogP of 6.08, 7 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-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66548031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).