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

C36H42F3N5O3 — CID 157191489

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ccnc6[nH]c(CCOC)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H42F3N5O3/c1-4-42-14-16-43(17-15-42)23-27-6-5-25(19-32(27)36(37,38)39)20-34(45)44-13-10-26-7-8-29(22-30(26)24(44)2)47-33-9-12-40-35-31(33)21-28(41-35)11-18-46-3/h5-9,12,19,21-22,24H,4,10-11,13-18,20,23H2,1-3H3,(H,40,41)/t24-/m0/s1
InChIKeyAPTCXCZBEBENNH-DEOSSOPVSA-N
MW649.76 g/mol
LogP6.39
Rot. Bonds10

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

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 157191489) has the molecular formula C36H42F3N5O3 and a molecular weight of 649.76 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID157191489
Molecular FormulaC36H42F3N5O3
Molecular Weight649.76 g/mol
Exact Mass649.32
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ccnc6[nH]c(CCOC)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H42F3N5O3/c1-4-42-14-16-43(17-15-42)23-27-6-5-25(19-32(27)36(37,38)39)20-34(45)44-13-10-26-7-8-29(22-30(26)24(44)2)47-33-9-12-40-35-31(33)21-28(41-35)11-18-46-3/h5-9,12,19,21-22,24H,4,10-11,13-18,20,23H2,1-3H3,(H,40,41)/t24-/m0/s1
InChIKeyAPTCXCZBEBENNH-DEOSSOPVSA-N
XLogP6.39
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

NG-25
CID 53340664
(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
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-9H-pyrido[2,3-b]indole
CID 72194677
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one
CID 122600989
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-(4-methoxyphenyl)pyridine-2-carboxamide
CID 127036431
N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
CID 117072047
4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127037244
4-[2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 145954234
4-[2-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 145954713

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 157191489) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-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-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ccnc6[nH]c(CCOC)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is APTCXCZBEBENNH-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H42F3N5O3/c1-4-42-14-16-43(17-15-42)23-27-6-5-25(19-32(27)36(37,38)39)20-34(45)44-13-10-26-7-8-29(22-30(26)24(44)2)47-33-9-12-40-35-31(33)21-28(41-35)11-18-46-3/h5-9,12,19,21-22,24H,4,10-11,13-18,20,23H2,1-3H3,(H,40,41)/t24-/m0/s1.
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 649.76 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 157191489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).