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

C32H31F3N4O4 — CID 66548378

IUPAC1-[6-[5-methyl-2-[[2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(CC2CCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C32H31F3N4O4/c1-20-5-8-28(43-19-21-6-7-24-17-38(11-9-23(24)14-21)16-22-10-12-42-18-22)25(13-20)27-3-2-4-29(37-27)39-30(32(33,34)35)26(15-36-39)31(40)41/h2-8,13-15,22H,9-12,16-19H2,1H3,(H,40,41)
InChIKeyPXHLARWVSZFYPX-UHFFFAOYSA-N
MW592.62 g/mol
LogP5.93
Rot. Bonds8

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

1-[6-[5-methyl-2-[[2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66548378) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-(oxolan-3-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-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66548378
Molecular FormulaC32H31F3N4O4
Molecular Weight592.62 g/mol
Exact Mass592.23
IUPAC Name1-[6-[5-methyl-2-[[2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(CC2CCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C32H31F3N4O4/c1-20-5-8-28(43-19-21-6-7-24-17-38(11-9-23(24)14-21)16-22-10-12-42-18-22)25(13-20)27-3-2-4-29(37-27)39-30(32(33,34)35)26(15-36-39)31(40)41/h2-8,13-15,22H,9-12,16-19H2,1H3,(H,40,41)
InChIKeyPXHLARWVSZFYPX-UHFFFAOYSA-N
XLogP5.93
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[5-methyl-2-[[2-(oxolan-3-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-(oxolan-3-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-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66548378) is 1-[6-[5-methyl-2-[[2-(oxolan-3-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-(oxolan-3-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-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(CC2CCOC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[[2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is PXHLARWVSZFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c1-20-5-8-28(43-19-21-6-7-24-17-38(11-9-23(24)14-21)16-22-10-12-42-18-22)25(13-20)27-3-2-4-29(37-27)39-30(32(33,34)35)26(15-36-39)31(40)41/h2-8,13-15,22H,9-12,16-19H2,1H3,(H,40,41).
What are the key properties of 1-[6-[5-methyl-2-[[2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-2-[[2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 592.62 g/mol, XLogP of 5.93, 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-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66548378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).