1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C27H23F3N4O3 — CID 66547690

IUPAC1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCNC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C27H23F3N4O3/c1-16-5-8-23(37-15-17-6-7-19-13-31-10-9-18(19)12-17)20(11-16)22-3-2-4-24(33-22)34-25(27(28,29)30)21(14-32-34)26(35)36/h2-8,11-12,14,31H,9-10,13,15H2,1H3,(H,35,36)
InChIKeyKJDUYYQIHBTGSJ-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.18
Rot. Bonds6

About 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66547690) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66547690
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC Name1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCNC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C27H23F3N4O3/c1-16-5-8-23(37-15-17-6-7-19-13-31-10-9-18(19)12-17)20(11-16)22-3-2-4-24(33-22)34-25(27(28,29)30)21(14-32-34)26(35)36/h2-8,11-12,14,31H,9-10,13,15H2,1H3,(H,35,36)
InChIKeyKJDUYYQIHBTGSJ-UHFFFAOYSA-N
XLogP5.18
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66547690) is 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCNC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KJDUYYQIHBTGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c1-16-5-8-23(37-15-17-6-7-19-13-31-10-9-18(19)12-17)20(11-16)22-3-2-4-24(33-22)34-25(27(28,29)30)21(14-32-34)26(35)36/h2-8,11-12,14,31H,9-10,13,15H2,1H3,(H,35,36).
What are the key properties of 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 508.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66547690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).