1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H29F3N6O2 — CID 118628048

IUPAC1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F
InChIInChI=1S/C34H29F3N6O2/c35-34(36,37)32-28(33(44)45)18-39-43(32)30-9-4-8-29(40-30)27-7-3-5-23-13-16-42(31(23)27)19-22-10-11-25-20-41(15-12-24(25)17-22)21-26-6-1-2-14-38-26/h1-11,14,17-18H,12-13,15-16,19-21H2,(H,44,45)
InChIKeyPFZDTLMYYYIBIF-UHFFFAOYSA-N
MW610.64 g/mol
LogP6.17
Rot. Bonds7

About 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628048) has the molecular formula C34H29F3N6O2 and a molecular weight of 610.64 g/mol. Its IUPAC name is 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628048
Molecular FormulaC34H29F3N6O2
Molecular Weight610.64 g/mol
Exact Mass610.23
IUPAC Name1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F
InChIInChI=1S/C34H29F3N6O2/c35-34(36,37)32-28(33(44)45)18-39-43(32)30-9-4-8-29(40-30)27-7-3-5-23-13-16-42(31(23)27)19-22-10-11-25-20-41(15-12-24(25)17-22)21-26-6-1-2-14-38-26/h1-11,14,17-18H,12-13,15-16,19-21H2,(H,44,45)
InChIKeyPFZDTLMYYYIBIF-UHFFFAOYSA-N
XLogP6.17
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-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-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628048) is 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is PFZDTLMYYYIBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N6O2/c35-34(36,37)32-28(33(44)45)18-39-43(32)30-9-4-8-29(40-30)27-7-3-5-23-13-16-42(31(23)27)19-22-10-11-25-20-41(15-12-24(25)17-22)21-26-6-1-2-14-38-26/h1-11,14,17-18H,12-13,15-16,19-21H2,(H,44,45).
What are the key properties of 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 610.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).