1-[6-[6-methyl-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

C35H30F3N5O3 — CID 130199865

IUPAC1-[6-[6-methyl-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
SMILESCc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Oc1ccc3c(c1)CCN(Cc1ccccn1)C3)CC2
InChIInChI=1S/C35H30F3N5O3/c1-21-15-23-9-11-30(46-26-10-8-24-19-42(14-12-22(24)17-26)20-25-5-2-3-13-39-25)32(23)27(16-21)29-6-4-7-31(41-29)43-33(35(36,37)38)28(18-40-43)34(44)45/h2-8,10,13,15-18,30H,9,11-12,14,19-20H2,1H3,(H,44,45)
InChIKeyCMOKNYBSBSDAJV-UHFFFAOYSA-N
MW625.65 g/mol
LogP6.98
Rot. Bonds7

About 1-[6-[6-methyl-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-[6-methyl-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 130199865) has the molecular formula C35H30F3N5O3 and a molecular weight of 625.65 g/mol. Its IUPAC name is 1-[6-[6-methyl-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-[6-methyl-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 CID130199865
Molecular FormulaC35H30F3N5O3
Molecular Weight625.65 g/mol
Exact Mass625.23
IUPAC Name1-[6-[6-methyl-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
SMILESCc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Oc1ccc3c(c1)CCN(Cc1ccccn1)C3)CC2
InChIInChI=1S/C35H30F3N5O3/c1-21-15-23-9-11-30(46-26-10-8-24-19-42(14-12-22(24)17-26)20-25-5-2-3-13-39-25)32(23)27(16-21)29-6-4-7-31(41-29)43-33(35(36,37)38)28(18-40-43)34(44)45/h2-8,10,13,15-18,30H,9,11-12,14,19-20H2,1H3,(H,44,45)
InChIKeyCMOKNYBSBSDAJV-UHFFFAOYSA-N
XLogP6.98
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[6-methyl-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-[6-methyl-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-[6-methyl-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 130199865) is 1-[6-[6-methyl-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-[6-methyl-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-[6-methyl-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 Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Oc1ccc3c(c1)CCN(Cc1ccccn1)C3)CC2.
What is the InChIKey of 1-[6-[6-methyl-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 CMOKNYBSBSDAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O3/c1-21-15-23-9-11-30(46-26-10-8-24-19-42(14-12-22(24)17-26)20-25-5-2-3-13-39-25)32(23)27(16-21)29-6-4-7-31(41-29)43-33(35(36,37)38)28(18-40-43)34(44)45/h2-8,10,13,15-18,30H,9,11-12,14,19-20H2,1H3,(H,44,45).
What are the key properties of 1-[6-[6-methyl-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-[6-methyl-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 625.65 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-methyl-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 130199865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).