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

C31H29F3N4O3 — CID 66547862

IUPAC1-[6-[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C31H29F3N4O3/c1-19-8-11-27(41-18-20-9-10-22-17-37(23-4-2-5-23)13-12-21(22)15-20)24(14-19)26-6-3-7-28(36-26)38-29(31(32,33)34)25(16-35-38)30(39)40/h3,6-11,14-16,23H,2,4-5,12-13,17-18H2,1H3,(H,39,40)
InChIKeyLYKMMMOZOSOIJC-UHFFFAOYSA-N
MW562.59 g/mol
LogP6.45
Rot. Bonds7

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

1-[6-[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66547862) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[6-[2-[(2-cyclobutyl-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-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66547862
Molecular FormulaC31H29F3N4O3
Molecular Weight562.59 g/mol
Exact Mass562.22
IUPAC Name1-[6-[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C31H29F3N4O3/c1-19-8-11-27(41-18-20-9-10-22-17-37(23-4-2-5-23)13-12-21(22)15-20)24(14-19)26-6-3-7-28(36-26)38-29(31(32,33)34)25(16-35-38)30(39)40/h3,6-11,14-16,23H,2,4-5,12-13,17-18H2,1H3,(H,39,40)
InChIKeyLYKMMMOZOSOIJC-UHFFFAOYSA-N
XLogP6.45
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(2-cyclobutyl-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-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66547862) is 1-[6-[2-[(2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is LYKMMMOZOSOIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-19-8-11-27(41-18-20-9-10-22-17-37(23-4-2-5-23)13-12-21(22)15-20)24(14-19)26-6-3-7-28(36-26)38-29(31(32,33)34)25(16-35-38)30(39)40/h3,6-11,14-16,23H,2,4-5,12-13,17-18H2,1H3,(H,39,40).
What are the key properties of 1-[6-[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 562.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66547862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).