1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C28H25F3N4O3 — CID 66546456

About 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66546456) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 66546456
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CN(C)CC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
• InChI: InChI=1S/C28H25F3N4O3/c1-17-6-9-24(38-16-18-7-8-19-10-11-34(2)15-20(19)13-18)21(12-17)23-4-3-5-25(33-23)35-26(28(29,30)31)22(14-32-35)27(36)37/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37)
• InChIKey: LXWQTODURUCIHK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.53
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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66546456) is 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CN(C)CC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.

What is the InChIKey of 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is LXWQTODURUCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-17-6-9-24(38-16-18-7-8-19-10-11-34(2)15-20(19)13-18)21(12-17)23-4-3-5-25(33-23)35-26(28(29,30)31)22(14-32-35)27(36)37/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37).

What are the key properties of 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 522.53 g/mol, XLogP of 5.53, 6 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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66546456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).