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

C34H35F3N4O4 — CID 66547696

IUPAC4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3CC(F)(F)F)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
InChIInChI=1S/C34H35F3N4O4/c1-21-5-3-6-27(28-7-4-8-29(38-28)31-22(2)30(33(42)43)39-41(31)20-34(35,36)37)32(21)45-19-23-9-10-25-18-40(14-11-24(25)17-23)26-12-15-44-16-13-26/h3-10,17,26H,11-16,18-20H2,1-2H3,(H,42,43)
InChIKeyATNNTZQLMUMRHE-UHFFFAOYSA-N
MW620.67 g/mol
LogP6.61
Rot. Bonds8

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

4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (PubChem CID 66547696) has the molecular formula C34H35F3N4O4 and a molecular weight of 620.67 g/mol. Its IUPAC name is 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
PubChem CID66547696
Molecular FormulaC34H35F3N4O4
Molecular Weight620.67 g/mol
Exact Mass620.26
IUPAC Name4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3CC(F)(F)F)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
InChIInChI=1S/C34H35F3N4O4/c1-21-5-3-6-27(28-7-4-8-29(38-28)31-22(2)30(33(42)43)39-41(31)20-34(35,36)37)32(21)45-19-23-9-10-25-18-40(14-11-24(25)17-23)26-12-15-44-16-13-26/h3-10,17,26H,11-16,18-20H2,1-2H3,(H,42,43)
InChIKeyATNNTZQLMUMRHE-UHFFFAOYSA-N
XLogP6.61
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (CID 66547696) is 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3CC(F)(F)F)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.
What is the InChIKey of 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The InChIKey is ATNNTZQLMUMRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O4/c1-21-5-3-6-27(28-7-4-8-29(38-28)31-22(2)30(33(42)43)39-41(31)20-34(35,36)37)32(21)45-19-23-9-10-25-18-40(14-11-24(25)17-23)26-12-15-44-16-13-26/h3-10,17,26H,11-16,18-20H2,1-2H3,(H,42,43).
What are the key properties of 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid has a molecular weight of 620.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 66547696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).