8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C36H42F3N7O3 — CID 146178063

IUPAC8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5CCOC5)cc34)cnc21
InChIInChI=1S/C36H42F3N7O3/c1-3-23-20-46(35(47)42-27-6-5-24(30(16-27)36(37,38)39)19-45-12-10-44(4-2)11-13-45)21-26-15-28(18-41-33(23)26)49-32-7-9-40-34-29(32)17-31(43-34)25-8-14-48-22-25/h5-7,9,15-18,23,25H,3-4,8,10-14,19-22H2,1-2H3,(H,40,43)(H,42,47)
InChIKeyPLYCOYOAEIPQRP-UHFFFAOYSA-N
MW677.77 g/mol
LogP6.95
Rot. Bonds8

About 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178063) has the molecular formula C36H42F3N7O3 and a molecular weight of 677.77 g/mol. Its IUPAC name is 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146178063
Molecular FormulaC36H42F3N7O3
Molecular Weight677.77 g/mol
Exact Mass677.33
IUPAC Name8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5CCOC5)cc34)cnc21
InChIInChI=1S/C36H42F3N7O3/c1-3-23-20-46(35(47)42-27-6-5-24(30(16-27)36(37,38)39)19-45-12-10-44(4-2)11-13-45)21-26-15-28(18-41-33(23)26)49-32-7-9-40-34-29(32)17-31(43-34)25-8-14-48-22-25/h5-7,9,15-18,23,25H,3-4,8,10-14,19-22H2,1-2H3,(H,40,43)(H,42,47)
InChIKeyPLYCOYOAEIPQRP-UHFFFAOYSA-N
XLogP6.95
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.77
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide with MolForge

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Related Compounds

(8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178100
(8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178077
(8R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178581
(8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178292
(8S)-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178294
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
1-[(8S)-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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 159217748
(8R)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178388
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-[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
(8R)-N-[4-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178285
(8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178287

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178063) is 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CCC1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5CCOC5)cc34)cnc21.
What is the InChIKey of 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is PLYCOYOAEIPQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N7O3/c1-3-23-20-46(35(47)42-27-6-5-24(30(16-27)36(37,38)39)19-45-12-10-44(4-2)11-13-45)21-26-15-28(18-41-33(23)26)49-32-7-9-40-34-29(32)17-31(43-34)25-8-14-48-22-25/h5-7,9,15-18,23,25H,3-4,8,10-14,19-22H2,1-2H3,(H,40,43)(H,42,47).
What are the key properties of 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 677.77 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).