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

C33H35BrF3N5O2 — CID 157439673

IUPAC1-[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
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4cc(Br)c(Oc5ccnc6[nH]ccc56)cc4C3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H35BrF3N5O2/c1-3-40-12-14-41(15-13-40)20-24-5-4-22(16-27(24)33(35,36)37)17-31(43)42-11-8-23-18-28(34)30(19-26(23)21(42)2)44-29-7-10-39-32-25(29)6-9-38-32/h4-7,9-10,16,18-19,21H,3,8,11-15,17,20H2,1-2H3,(H,38,39)
InChIKeyBRNBKFXJUNNBTA-UHFFFAOYSA-N
MW670.57 g/mol
LogP6.96
Rot. Bonds7

About 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

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 (PubChem CID 157439673) has the molecular formula C33H35BrF3N5O2 and a molecular weight of 670.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157439673
Molecular FormulaC33H35BrF3N5O2
Molecular Weight670.57 g/mol
Exact Mass669.19
IUPAC Name1-[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
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4cc(Br)c(Oc5ccnc6[nH]ccc56)cc4C3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H35BrF3N5O2/c1-3-40-12-14-41(15-13-40)20-24-5-4-22(16-27(24)33(35,36)37)17-31(43)42-11-8-23-18-28(34)30(19-26(23)21(42)2)44-29-7-10-39-32-25(29)6-9-38-32/h4-7,9-10,16,18-19,21H,3,8,11-15,17,20H2,1-2H3,(H,38,39)
InChIKeyBRNBKFXJUNNBTA-UHFFFAOYSA-N
XLogP6.96
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.57
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
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]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
CID 91826514
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
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
(1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146177988
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
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
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(Cc2ccc(CC(=O)N3CCc4cc(Br)c(Oc5ccnc6[nH]ccc56)cc4C3C)cc2C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is BRNBKFXJUNNBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrF3N5O2/c1-3-40-12-14-41(15-13-40)20-24-5-4-22(16-27(24)33(35,36)37)17-31(43)42-11-8-23-18-28(34)30(19-26(23)21(42)2)44-29-7-10-39-32-25(29)6-9-38-32/h4-7,9-10,16,18-19,21H,3,8,11-15,17,20H2,1-2H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 670.57 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157439673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).