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

C33H29F3N6O3 — CID 66548379

IUPAC1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C(C)c2cnccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C33H29F3N6O3/c1-20-6-9-29(25(14-20)27-4-3-5-30(40-27)42-31(33(34,35)36)26(16-39-42)32(43)44)45-19-22-7-8-24-18-41(13-10-23(24)15-22)21(2)28-17-37-11-12-38-28/h3-9,11-12,14-17,21H,10,13,18-19H2,1-2H3,(H,43,44)
InChIKeyGKLWOAMEOICPGF-UHFFFAOYSA-N
MW614.63 g/mol
LogP6.45
Rot. Bonds8

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

1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66548379) has the molecular formula C33H29F3N6O3 and a molecular weight of 614.63 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-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-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66548379
Molecular FormulaC33H29F3N6O3
Molecular Weight614.63 g/mol
Exact Mass614.23
IUPAC Name1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C(C)c2cnccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C33H29F3N6O3/c1-20-6-9-29(25(14-20)27-4-3-5-30(40-27)42-31(33(34,35)36)26(16-39-42)32(43)44)45-19-22-7-8-24-18-41(13-10-23(24)15-22)21(2)28-17-37-11-12-38-28/h3-9,11-12,14-17,21H,10,13,18-19H2,1-2H3,(H,43,44)
InChIKeyGKLWOAMEOICPGF-UHFFFAOYSA-N
XLogP6.45
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-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-(1-pyrazin-2-ylethyl)-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-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66548379) is 1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-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-(1-pyrazin-2-ylethyl)-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-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C(C)c2cnccn2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is GKLWOAMEOICPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O3/c1-20-6-9-29(25(14-20)27-4-3-5-30(40-27)42-31(33(34,35)36)26(16-39-42)32(43)44)45-19-22-7-8-24-18-41(13-10-23(24)15-22)21(2)28-17-37-11-12-38-28/h3-9,11-12,14-17,21H,10,13,18-19H2,1-2H3,(H,43,44).
What are the key properties of 1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 614.63 g/mol, XLogP of 6.45, 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-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66548379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).