1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C36H39F3N6O3 — CID 157099156

IUPAC1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5=CCOC5)cc34)cnc21
InChIInChI=1S/C36H39F3N6O3/c1-3-24-20-45(33(46)15-23-4-5-25(30(14-23)36(37,38)39)19-44-11-9-43(2)10-12-44)21-27-16-28(18-41-34(24)27)48-32-6-8-40-35-29(32)17-31(42-35)26-7-13-47-22-26/h4-8,14,16-18,24H,3,9-13,15,19-22H2,1-2H3,(H,40,42)/t24-/m0/s1
InChIKeyAFOJMIDFKKBKKN-DEOSSOPVSA-N
MW660.74 g/mol
LogP6.01
Rot. Bonds8

About 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 157099156) has the molecular formula C36H39F3N6O3 and a molecular weight of 660.74 g/mol. Its IUPAC name is 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID157099156
Molecular FormulaC36H39F3N6O3
Molecular Weight660.74 g/mol
Exact Mass660.30
IUPAC Name1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5=CCOC5)cc34)cnc21
InChIInChI=1S/C36H39F3N6O3/c1-3-24-20-45(33(46)15-23-4-5-25(30(14-23)36(37,38)39)19-44-11-9-43(2)10-12-44)21-27-16-28(18-41-34(24)27)48-32-6-8-40-35-29(32)17-31(42-35)26-7-13-47-22-26/h4-8,14,16-18,24H,3,9-13,15,19-22H2,1-2H3,(H,40,42)/t24-/m0/s1
InChIKeyAFOJMIDFKKBKKN-DEOSSOPVSA-N
XLogP6.01
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

N-ethyl-5-[2-methyl-8-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156012014
N-ethyl-5-[2-methyl-8-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156015875
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 90054416
(S)-(4-(5-(2-(3H-Imidazo[4,5-b]pyridin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone
CID 117910939
(S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone
CID 117910946
US10072001, Example 176
CID 118537763
CID 134359922
CID 134359922
US9809574, Example 633
CID 121453238
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 177372783
(5R)-5-(4-fluorophenyl)-2-imino-3-[[3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazolidin-4-one
CID 145998658
US20240043427, Example 710
CID 171368890
US20250340551, Example 1k48
CID 177353549

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 157099156) is 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5=CCOC5)cc34)cnc21.
What is the InChIKey of 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AFOJMIDFKKBKKN-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H39F3N6O3/c1-3-24-20-45(33(46)15-23-4-5-25(30(14-23)36(37,38)39)19-44-11-9-43(2)10-12-44)21-27-16-28(18-41-34(24)27)48-32-6-8-40-35-29(32)17-31(42-35)26-7-13-47-22-26/h4-8,14,16-18,24H,3,9-13,15,19-22H2,1-2H3,(H,40,42)/t24-/m0/s1.
What are the key properties of 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 660.74 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-3-[[2-(2,5-dihydrofuran-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157099156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).