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

C32H33F4N5O2 — CID 160865295

IUPAC2-[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
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4cc(F)c(Oc5ccnc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H33F4N5O2/c1-2-39-11-13-40(14-12-39)19-23-4-3-21(15-26(23)32(34,35)36)16-30(42)41-10-7-22-17-27(33)29(18-24(22)20-41)43-28-6-9-38-31-25(28)5-8-37-31/h3-6,8-9,15,17-18H,2,7,10-14,16,19-20H2,1H3,(H,37,38)
InChIKeySLALVMUJMILWHW-UHFFFAOYSA-N
MW595.64 g/mol
LogP5.78
Rot. Bonds7

About 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

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 (PubChem CID 160865295) has the molecular formula C32H33F4N5O2 and a molecular weight of 595.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160865295
Molecular FormulaC32H33F4N5O2
Molecular Weight595.64 g/mol
Exact Mass595.26
IUPAC Name2-[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
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4cc(F)c(Oc5ccnc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H33F4N5O2/c1-2-39-11-13-40(14-12-39)19-23-4-3-21(15-26(23)32(34,35)36)16-30(42)41-10-7-22-17-27(33)29(18-24(22)20-41)43-28-6-9-38-31-25(28)5-8-37-31/h3-6,8-9,15,17-18H,2,7,10-14,16,19-20H2,1H3,(H,37,38)
InChIKeySLALVMUJMILWHW-UHFFFAOYSA-N
XLogP5.78
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
CID 91826514
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinolin-6-yl]ethanone
CID 159785453
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146178256
1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162221353
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
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
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-[[(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-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 158090965
1-[(8R)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159534557
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(Cc2ccc(CC(=O)N3CCc4cc(F)c(Oc5ccnc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is SLALVMUJMILWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O2/c1-2-39-11-13-40(14-12-39)19-23-4-3-21(15-26(23)32(34,35)36)16-30(42)41-10-7-22-17-27(33)29(18-24(22)20-41)43-28-6-9-38-31-25(28)5-8-37-31/h3-6,8-9,15,17-18H,2,7,10-14,16,19-20H2,1H3,(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 595.64 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160865295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).