2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C33H36F3N5O2 — CID 157337735

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5cc(C)nc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H36F3N5O2/c1-3-39-12-14-40(15-13-39)20-25-5-4-23(17-29(25)33(34,35)36)18-31(42)41-11-9-24-6-7-27(19-26(24)21-41)43-30-16-22(2)38-32-28(30)8-10-37-32/h4-8,10,16-17,19H,3,9,11-15,18,20-21H2,1-2H3,(H,37,38)
InChIKeyBGANENYXZMNIOA-UHFFFAOYSA-N
MW591.68 g/mol
LogP5.95
Rot. Bonds7

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 157337735) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-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-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID157337735
Molecular FormulaC33H36F3N5O2
Molecular Weight591.68 g/mol
Exact Mass591.28
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5cc(C)nc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H36F3N5O2/c1-3-39-12-14-40(15-13-39)20-25-5-4-23(17-29(25)33(34,35)36)18-31(42)41-11-9-24-6-7-27(19-26(24)21-41)43-30-16-22(2)38-32-28(30)8-10-37-32/h4-8,10,16-17,19H,3,9,11-15,18,20-21H2,1-2H3,(H,37,38)
InChIKeyBGANENYXZMNIOA-UHFFFAOYSA-N
XLogP5.95
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

NG-25
CID 53340664
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 67347910
(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 155528377
(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 155549248
1-(3-fluoro-4-(2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081469
(E)-N-(4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)vinyl)-4-methylbenzamide
CID 53302361
CID 68472574
CID 68472574
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-phenylpyridine-2-carboxamide
CID 127036375
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(4-methoxyphenyl)pyridine-2-carboxamide
CID 127036377
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(3-methylphenyl)pyridine-2-carboxamide
CID 127036409
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide
CID 127036431
4-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127036567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-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-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 157337735) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-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-methyl-1H-pyrrolo[2,3-b]pyridin-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-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5cc(C)nc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is BGANENYXZMNIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-3-39-12-14-40(15-13-39)20-25-5-4-23(17-29(25)33(34,35)36)18-31(42)41-11-9-24-6-7-27(19-26(24)21-41)43-30-16-22(2)38-32-28(30)8-10-37-32/h4-8,10,16-17,19H,3,9,11-15,18,20-21H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 591.68 g/mol, XLogP of 5.95, 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-[7-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 157337735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).