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

C32H27F3N6O3 — CID 66548202

IUPAC1-[6-[5-methyl-2-[[2-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(Cc2cnccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C32H27F3N6O3/c1-20-5-8-28(44-19-21-6-7-23-17-40(12-9-22(23)14-21)18-24-15-36-10-11-37-24)25(13-20)27-3-2-4-29(39-27)41-30(32(33,34)35)26(16-38-41)31(42)43/h2-8,10-11,13-16H,9,12,17-19H2,1H3,(H,42,43)
InChIKeyDNMHPGBDVKBKPY-UHFFFAOYSA-N
MW600.60 g/mol
LogP5.89
Rot. Bonds8

About 1-[6-[5-methyl-2-[[2-(pyrazin-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-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66548202) has the molecular formula C32H27F3N6O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-(pyrazin-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-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66548202
Molecular FormulaC32H27F3N6O3
Molecular Weight600.60 g/mol
Exact Mass600.21
IUPAC Name1-[6-[5-methyl-2-[[2-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(Cc2cnccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C32H27F3N6O3/c1-20-5-8-28(44-19-21-6-7-23-17-40(12-9-22(23)14-21)18-24-15-36-10-11-37-24)25(13-20)27-3-2-4-29(39-27)41-30(32(33,34)35)26(16-38-41)31(42)43/h2-8,10-11,13-16H,9,12,17-19H2,1H3,(H,42,43)
InChIKeyDNMHPGBDVKBKPY-UHFFFAOYSA-N
XLogP5.89
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-[[2-(pyrazin-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-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66548202) is 1-[6-[5-methyl-2-[[2-(pyrazin-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-(pyrazin-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-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(Cc2cnccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[[2-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DNMHPGBDVKBKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O3/c1-20-5-8-28(44-19-21-6-7-23-17-40(12-9-22(23)14-21)18-24-15-36-10-11-37-24)25(13-20)27-3-2-4-29(39-27)41-30(32(33,34)35)26(16-38-41)31(42)43/h2-8,10-11,13-16H,9,12,17-19H2,1H3,(H,42,43).
What are the key properties of 1-[6-[5-methyl-2-[[2-(pyrazin-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-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 600.60 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-methyl-2-[[2-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66548202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).