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

C35H31F3N4O3 — CID 66546080

IUPAC1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C(C)c2ccccc2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C35H31F3N4O3/c1-22-11-14-31(28(17-22)30-9-6-10-32(40-30)42-33(35(36,37)38)29(19-39-42)34(43)44)45-21-24-12-13-27-20-41(16-15-26(27)18-24)23(2)25-7-4-3-5-8-25/h3-14,17-19,23H,15-16,20-21H2,1-2H3,(H,43,44)
InChIKeyNQUCDKKWSXIRMI-UHFFFAOYSA-N
MW612.65 g/mol
LogP7.66
Rot. Bonds8

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

1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66546080) has the molecular formula C35H31F3N4O3 and a molecular weight of 612.65 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-(1-phenylethyl)-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-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66546080
Molecular FormulaC35H31F3N4O3
Molecular Weight612.65 g/mol
Exact Mass612.23
IUPAC Name1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C(C)c2ccccc2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C35H31F3N4O3/c1-22-11-14-31(28(17-22)30-9-6-10-32(40-30)42-33(35(36,37)38)29(19-39-42)34(43)44)45-21-24-12-13-27-20-41(16-15-26(27)18-24)23(2)25-7-4-3-5-8-25/h3-14,17-19,23H,15-16,20-21H2,1-2H3,(H,43,44)
InChIKeyNQUCDKKWSXIRMI-UHFFFAOYSA-N
XLogP7.66
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[5-methyl-2-[[2-(1-phenylethyl)-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-(1-phenylethyl)-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-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66546080) is 1-[6-[5-methyl-2-[[2-(1-phenylethyl)-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-(1-phenylethyl)-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-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C(C)c2ccccc2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is NQUCDKKWSXIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O3/c1-22-11-14-31(28(17-22)30-9-6-10-32(40-30)42-33(35(36,37)38)29(19-39-42)34(43)44)45-21-24-12-13-27-20-41(16-15-26(27)18-24)23(2)25-7-4-3-5-8-25/h3-14,17-19,23H,15-16,20-21H2,1-2H3,(H,43,44).
What are the key properties of 1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 612.65 g/mol, XLogP of 7.66, 8 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-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66546080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).