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

C33H33F3N4O3 — CID 66547865

IUPAC1-[6-[2-[(2-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCCCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C33H33F3N4O3/c1-21-10-13-29(43-20-22-11-12-24-19-39(15-14-23(24)17-22)25-6-3-2-4-7-25)26(16-21)28-8-5-9-30(38-28)40-31(33(34,35)36)27(18-37-40)32(41)42/h5,8-13,16-18,25H,2-4,6-7,14-15,19-20H2,1H3,(H,41,42)
InChIKeyOMSCRBKYDKHIGO-UHFFFAOYSA-N
MW590.65 g/mol
LogP7.23
Rot. Bonds7

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

1-[6-[2-[(2-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66547865) has the molecular formula C33H33F3N4O3 and a molecular weight of 590.65 g/mol. Its IUPAC name is 1-[6-[2-[(2-cyclohexyl-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-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66547865
Molecular FormulaC33H33F3N4O3
Molecular Weight590.65 g/mol
Exact Mass590.25
IUPAC Name1-[6-[2-[(2-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCCCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C33H33F3N4O3/c1-21-10-13-29(43-20-22-11-12-24-19-39(15-14-23(24)17-22)25-6-3-2-4-7-25)26(16-21)28-8-5-9-30(38-28)40-31(33(34,35)36)27(18-37-40)32(41)42/h5,8-13,16-18,25H,2-4,6-7,14-15,19-20H2,1H3,(H,41,42)
InChIKeyOMSCRBKYDKHIGO-UHFFFAOYSA-N
XLogP7.23
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 57.23
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-cyclohexyl-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-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66547865) is 1-[6-[2-[(2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCCCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[2-[(2-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OMSCRBKYDKHIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O3/c1-21-10-13-29(43-20-22-11-12-24-19-39(15-14-23(24)17-22)25-6-3-2-4-7-25)26(16-21)28-8-5-9-30(38-28)40-31(33(34,35)36)27(18-37-40)32(41)42/h5,8-13,16-18,25H,2-4,6-7,14-15,19-20H2,1H3,(H,41,42).
What are the key properties of 1-[6-[2-[(2-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[(2-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 590.65 g/mol, XLogP of 7.23, 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-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66547865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).