1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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

C35H37F3N8O3 — CID 158107707

IUPAC1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(-c5noc(C)n5)cc34)cnc21
InChIInChI=1S/C35H37F3N8O3/c1-4-23-19-46(31(47)14-22-5-6-24(28(13-22)35(36,37)38)18-45-11-9-44(3)10-12-45)20-25-15-26(17-40-32(23)25)48-30-7-8-39-33-27(30)16-29(42-33)34-41-21(2)49-43-34/h5-8,13,15-17,23H,4,9-12,14,18-20H2,1-3H3,(H,39,42)/t23-/m0/s1
InChIKeyFQAUXCYLVRHENV-QHCPKHFHSA-N
MW674.73 g/mol
LogP5.95
Rot. Bonds8

About 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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

1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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 (PubChem CID 158107707) has the molecular formula C35H37F3N8O3 and a molecular weight of 674.73 g/mol. Its IUPAC name is 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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.

Molecular Properties

Compound Name1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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
PubChem CID158107707
Molecular FormulaC35H37F3N8O3
Molecular Weight674.73 g/mol
Exact Mass674.29
IUPAC Name1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(-c5noc(C)n5)cc34)cnc21
InChIInChI=1S/C35H37F3N8O3/c1-4-23-19-46(31(47)14-22-5-6-24(28(13-22)35(36,37)38)18-45-11-9-44(3)10-12-45)20-25-15-26(17-40-32(23)25)48-30-7-8-39-33-27(30)16-29(42-33)34-41-21(2)49-43-34/h5-8,13,15-17,23H,4,9-12,14,18-20H2,1-3H3,(H,39,42)/t23-/m0/s1
InChIKeyFQAUXCYLVRHENV-QHCPKHFHSA-N
XLogP5.95
TPSA116.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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 with MolForge

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Related Compounds

2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 42610078
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 42610140
2-amino-3-methyl-2-[5-[5-(2-pyridin-2-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 117628587
(2R)-3-methyl-2-[5-[5-(2-pyridin-2-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide
CID 117628589
(2R)-2-amino-3-methyl-2-[5-[5-(2-pyridin-2-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 117628591
2-amino-3-methyl-2-[5-[5-(pyridin-3-ylmethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 117628664
(2R)-2-amino-3-methyl-2-[5-[5-(pyridin-3-ylmethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 117628666
8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
CID 146177943
3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide
CID 146177944
8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
CID 146177945
8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
CID 146177946
3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146177950

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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?
The IUPAC name of 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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 158107707) is 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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.
What is the SMILES notation for 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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?
The canonical SMILES for 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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 is CC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(-c5noc(C)n5)cc34)cnc21.
What is the InChIKey of 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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?
The InChIKey is FQAUXCYLVRHENV-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H37F3N8O3/c1-4-23-19-46(31(47)14-22-5-6-24(28(13-22)35(36,37)38)18-45-11-9-44(3)10-12-45)20-25-15-26(17-40-32(23)25)48-30-7-8-39-33-27(30)16-29(42-33)34-41-21(2)49-43-34/h5-8,13,15-17,23H,4,9-12,14,18-20H2,1-3H3,(H,39,42)/t23-/m0/s1.
What are the key properties of 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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?
1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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 has a molecular weight of 674.73 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-ethyl-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-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 is sourced from PubChem (CID 158107707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).