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

C33H28F3N5O3 — CID 66547863

IUPAC1-[6-[5-methyl-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(Cc2ccccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C33H28F3N5O3/c1-21-8-11-29(44-20-22-9-10-24-18-40(14-12-23(24)16-22)19-25-5-2-3-13-37-25)26(15-21)28-6-4-7-30(39-28)41-31(33(34,35)36)27(17-38-41)32(42)43/h2-11,13,15-17H,12,14,18-20H2,1H3,(H,42,43)
InChIKeyUEMSKSMNNBZNOJ-UHFFFAOYSA-N
MW599.61 g/mol
LogP6.49
Rot. Bonds8

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

1-[6-[5-methyl-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66547863) has the molecular formula C33H28F3N5O3 and a molecular weight of 599.61 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-(pyridin-2-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-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66547863
Molecular FormulaC33H28F3N5O3
Molecular Weight599.61 g/mol
Exact Mass599.21
IUPAC Name1-[6-[5-methyl-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(Cc2ccccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C33H28F3N5O3/c1-21-8-11-29(44-20-22-9-10-24-18-40(14-12-23(24)16-22)19-25-5-2-3-13-37-25)26(15-21)28-6-4-7-30(39-28)41-31(33(34,35)36)27(17-38-41)32(42)43/h2-11,13,15-17H,12,14,18-20H2,1H3,(H,42,43)
InChIKeyUEMSKSMNNBZNOJ-UHFFFAOYSA-N
XLogP6.49
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[5-methyl-2-[[2-(pyridin-2-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-(pyridin-2-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-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66547863) is 1-[6-[5-methyl-2-[[2-(pyridin-2-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-(pyridin-2-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-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(Cc2ccccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is UEMSKSMNNBZNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O3/c1-21-8-11-29(44-20-22-9-10-24-18-40(14-12-23(24)16-22)19-25-5-2-3-13-37-25)26(15-21)28-6-4-7-30(39-28)41-31(33(34,35)36)27(17-38-41)32(42)43/h2-11,13,15-17H,12,14,18-20H2,1H3,(H,42,43).
What are the key properties of 1-[6-[5-methyl-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 599.61 g/mol, XLogP of 6.49, 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-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66547863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).