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

C33H33F3N4O4 — CID 66548203

IUPAC1-[6-[5-methyl-2-[[2-(oxan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(CC2CCCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C33H33F3N4O4/c1-21-7-10-29(44-20-22-8-9-25-18-39(12-11-24(25)15-22)17-23-4-3-13-43-19-23)26(14-21)28-5-2-6-30(38-28)40-31(33(34,35)36)27(16-37-40)32(41)42/h2,5-10,14-16,23H,3-4,11-13,17-20H2,1H3,(H,41,42)
InChIKeyGOXBXBOMJFDFDV-UHFFFAOYSA-N
MW606.65 g/mol
LogP6.32
Rot. Bonds8

About 1-[6-[5-methyl-2-[[2-(oxan-3-ylmethyl)-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-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66548203) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-(oxan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-methyl-2-[[2-(oxan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66548203
Molecular FormulaC33H33F3N4O4
Molecular Weight606.65 g/mol
Exact Mass606.25
IUPAC Name1-[6-[5-methyl-2-[[2-(oxan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(CC2CCCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C33H33F3N4O4/c1-21-7-10-29(44-20-22-8-9-25-18-39(12-11-24(25)15-22)17-23-4-3-13-43-19-23)26(14-21)28-5-2-6-30(38-28)40-31(33(34,35)36)27(16-37-40)32(41)42/h2,5-10,14-16,23H,3-4,11-13,17-20H2,1H3,(H,41,42)
InChIKeyGOXBXBOMJFDFDV-UHFFFAOYSA-N
XLogP6.32
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-[[2-(oxan-3-ylmethyl)-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-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66548203) is 1-[6-[5-methyl-2-[[2-(oxan-3-ylmethyl)-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-ylmethyl)-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-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(CC2CCCOC2)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-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is GOXBXBOMJFDFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4/c1-21-7-10-29(44-20-22-8-9-25-18-39(12-11-24(25)15-22)17-23-4-3-13-43-19-23)26(14-21)28-5-2-6-30(38-28)40-31(33(34,35)36)27(16-37-40)32(41)42/h2,5-10,14-16,23H,3-4,11-13,17-20H2,1H3,(H,41,42).
What are the key properties of 1-[6-[5-methyl-2-[[2-(oxan-3-ylmethyl)-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-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 606.65 g/mol, XLogP of 6.32, 8 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-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66548203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).