2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C32H35F3N6O2 — CID 162033163

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ncnn6cc(C)cc56)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H35F3N6O2/c1-3-38-10-12-39(13-11-38)19-25-5-4-23(15-28(25)32(33,34)35)16-30(42)40-9-8-24-6-7-27(17-26(24)20-40)43-31-29-14-22(2)18-41(29)37-21-36-31/h4-7,14-15,17-18,21H,3,8-13,16,19-20H2,1-2H3
InChIKeyYWHKPUVXYBQQFK-UHFFFAOYSA-N
MW592.67 g/mol
LogP5.11
Rot. Bonds7

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 162033163) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID162033163
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ncnn6cc(C)cc56)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H35F3N6O2/c1-3-38-10-12-39(13-11-38)19-25-5-4-23(15-28(25)32(33,34)35)16-30(42)40-9-8-24-6-7-27(17-26(24)20-40)43-31-29-14-22(2)18-41(29)37-21-36-31/h4-7,14-15,17-18,21H,3,8-13,16,19-20H2,1-2H3
InChIKeyYWHKPUVXYBQQFK-UHFFFAOYSA-N
XLogP5.11
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 160865295
1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159771997
methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate
CID 160848063
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 158494950
1-[6-bromo-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157439673
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 146174172
1-[(8S)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 161265199
1-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 135386724
7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146178248
1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]propan-1-one
CID 158831898
1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 158264399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 162033163) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ncnn6cc(C)cc56)cc4C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is YWHKPUVXYBQQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-3-38-10-12-39(13-11-38)19-25-5-4-23(15-28(25)32(33,34)35)16-30(42)40-9-8-24-6-7-27(17-26(24)20-40)43-31-29-14-22(2)18-41(29)37-21-36-31/h4-7,14-15,17-18,21H,3,8-13,16,19-20H2,1-2H3.
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 592.67 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 162033163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).