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

C28H25F3N4O3 — CID 66547347

IUPAC1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C28H25F3N4O3/c1-17-6-9-24(38-16-18-7-8-20-15-34(2)11-10-19(20)13-18)21(12-17)23-4-3-5-25(33-23)35-26(28(29,30)31)22(14-32-35)27(36)37/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37)
InChIKeyCMSOZHDQLIOWMO-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.53
Rot. Bonds6

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

1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66547347) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[(2-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66547347
Molecular FormulaC28H25F3N4O3
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C28H25F3N4O3/c1-17-6-9-24(38-16-18-7-8-20-15-34(2)11-10-19(20)13-18)21(12-17)23-4-3-5-25(33-23)35-26(28(29,30)31)22(14-32-35)27(36)37/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37)
InChIKeyCMSOZHDQLIOWMO-UHFFFAOYSA-N
XLogP5.53
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-[(2-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66547347) is 1-[6-[5-methyl-2-[(2-methyl-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-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CMSOZHDQLIOWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-17-6-9-24(38-16-18-7-8-20-15-34(2)11-10-19(20)13-18)21(12-17)23-4-3-5-25(33-23)35-26(28(29,30)31)22(14-32-35)27(36)37/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37).
What are the key properties of 1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 522.53 g/mol, XLogP of 5.53, 6 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-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66547347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).