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

C29H25F3N4O4 — CID 66547525

IUPAC1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)N1CCc2cc(COc3ccc(C)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)ccc2C1
InChIInChI=1S/C29H25F3N4O4/c1-17-6-9-25(40-16-19-7-8-21-15-35(18(2)37)11-10-20(21)13-19)22(12-17)24-4-3-5-26(34-24)36-27(29(30,31)32)23(14-33-36)28(38)39/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,38,39)
InChIKeyCPQCUXGQMVNDPT-UHFFFAOYSA-N
MW550.54 g/mol
LogP5.44
Rot. Bonds6

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

1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66547525) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66547525
Molecular FormulaC29H25F3N4O4
Molecular Weight550.54 g/mol
Exact Mass550.18
IUPAC Name1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)N1CCc2cc(COc3ccc(C)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)ccc2C1
InChIInChI=1S/C29H25F3N4O4/c1-17-6-9-25(40-16-19-7-8-21-15-35(18(2)37)11-10-20(21)13-19)22(12-17)24-4-3-5-26(34-24)36-27(29(30,31)32)23(14-33-36)28(38)39/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,38,39)
InChIKeyCPQCUXGQMVNDPT-UHFFFAOYSA-N
XLogP5.44
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(2-acetyl-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-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66547525) is 1-[6-[2-[(2-acetyl-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-acetyl-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-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(=O)N1CCc2cc(COc3ccc(C)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)ccc2C1.
What is the InChIKey of 1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CPQCUXGQMVNDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-17-6-9-25(40-16-19-7-8-21-15-35(18(2)37)11-10-20(21)13-19)22(12-17)24-4-3-5-26(34-24)36-27(29(30,31)32)23(14-33-36)28(38)39/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,38,39).
What are the key properties of 1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 550.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66547525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).