ethyl 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-carboxylate

C36H32F3N5O3 — CID 130199985

IUPACethyl 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-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F
InChIInChI=1S/C36H32F3N5O3/c1-2-46-35(45)29-20-41-44(34(29)36(37,38)39)32-11-6-10-30(42-32)28-9-5-7-23-13-15-31(33(23)28)47-27-14-12-25-21-43(18-16-24(25)19-27)22-26-8-3-4-17-40-26/h3-12,14,17,19-20,31H,2,13,15-16,18,21-22H2,1H3
InChIKeyTVMPJAVDMDUABN-UHFFFAOYSA-N
MW639.68 g/mol
LogP7.15
Rot. Bonds8

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 130199985) has the molecular formula C36H32F3N5O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID130199985
Molecular FormulaC36H32F3N5O3
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F
InChIInChI=1S/C36H32F3N5O3/c1-2-46-35(45)29-20-41-44(34(29)36(37,38)39)32-11-6-10-30(42-32)28-9-5-7-23-13-15-31(33(23)28)47-27-14-12-25-21-43(18-16-24(25)19-27)22-26-8-3-4-17-40-26/h3-12,14,17,19-20,31H,2,13,15-16,18,21-22H2,1H3
InChIKeyTVMPJAVDMDUABN-UHFFFAOYSA-N
XLogP7.15
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 130199985) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc5c(c3)CCN(Cc3ccccn3)C5)CC4)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 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-carboxylate?
The InChIKey is TVMPJAVDMDUABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O3/c1-2-46-35(45)29-20-41-44(34(29)36(37,38)39)32-11-6-10-30(42-32)28-9-5-7-23-13-15-31(33(23)28)47-27-14-12-25-21-43(18-16-24(25)19-27)22-26-8-3-4-17-40-26/h3-12,14,17,19-20,31H,2,13,15-16,18,21-22H2,1H3.
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 639.68 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-carboxylate is sourced from PubChem (CID 130199985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).