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

C34H28F3N5O3 — CID 118628084

IUPAC1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F
InChIInChI=1S/C34H28F3N5O3/c35-34(36,37)32-27(33(43)44)18-39-42(32)30-9-4-8-28(40-30)26-7-3-5-21-11-13-29(31(21)26)45-25-12-10-23-19-41(16-14-22(23)17-25)20-24-6-1-2-15-38-24/h1-10,12,15,17-18,29H,11,13-14,16,19-20H2,(H,43,44)
InChIKeyDYDRUUIDSBBBCY-UHFFFAOYSA-N
MW611.62 g/mol
LogP6.67
Rot. Bonds7

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

1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628084) has the molecular formula C34H28F3N5O3 and a molecular weight of 611.62 g/mol. Its IUPAC name is 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628084
Molecular FormulaC34H28F3N5O3
Molecular Weight611.62 g/mol
Exact Mass611.21
IUPAC Name1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F
InChIInChI=1S/C34H28F3N5O3/c35-34(36,37)32-27(33(43)44)18-39-42(32)30-9-4-8-28(40-30)26-7-3-5-21-11-13-29(31(21)26)45-25-12-10-23-19-41(16-14-22(23)17-25)20-24-6-1-2-15-38-24/h1-10,12,15,17-18,29H,11,13-14,16,19-20H2,(H,43,44)
InChIKeyDYDRUUIDSBBBCY-UHFFFAOYSA-N
XLogP6.67
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-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-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628084) is 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DYDRUUIDSBBBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O3/c35-34(36,37)32-27(33(43)44)18-39-42(32)30-9-4-8-28(40-30)26-7-3-5-21-11-13-29(31(21)26)45-25-12-10-23-19-41(16-14-22(23)17-25)20-24-6-1-2-15-38-24/h1-10,12,15,17-18,29H,11,13-14,16,19-20H2,(H,43,44).
What are the key properties of 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 611.62 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).