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

C34H39F3N6O3 — CID 158929240

IUPAC1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21
InChIInChI=1S/C34H39F3N6O3/c1-3-23-19-43(20-25-15-27(17-39-32(23)25)46-30-7-8-38-33-28(30)16-26(21-44)40-33)31(45)14-22-5-6-24(29(13-22)34(35,36)37)18-42-11-9-41(4-2)10-12-42/h5-8,13,15-17,23,44H,3-4,9-12,14,18-21H2,1-2H3,(H,38,40)/t23-/m0/s1
InChIKeyJIVIISUKWGNMIJ-QHCPKHFHSA-N
MW636.72 g/mol
LogP5.48
Rot. Bonds9

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

1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158929240) has the molecular formula C34H39F3N6O3 and a molecular weight of 636.72 g/mol. Its IUPAC name is 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID158929240
Molecular FormulaC34H39F3N6O3
Molecular Weight636.72 g/mol
Exact Mass636.30
IUPAC Name1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21
InChIInChI=1S/C34H39F3N6O3/c1-3-23-19-43(20-25-15-27(17-39-32(23)25)46-30-7-8-38-33-28(30)16-26(21-44)40-33)31(45)14-22-5-6-24(29(13-22)34(35,36)37)18-42-11-9-41(4-2)10-12-42/h5-8,13,15-17,23,44H,3-4,9-12,14,18-21H2,1-2H3,(H,38,40)/t23-/m0/s1
InChIKeyJIVIISUKWGNMIJ-QHCPKHFHSA-N
XLogP5.48
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 158929240) is 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21.
What is the InChIKey of 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JIVIISUKWGNMIJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H39F3N6O3/c1-3-23-19-43(20-25-15-27(17-39-32(23)25)46-30-7-8-38-33-28(30)16-26(21-44)40-33)31(45)14-22-5-6-24(29(13-22)34(35,36)37)18-42-11-9-41(4-2)10-12-42/h5-8,13,15-17,23,44H,3-4,9-12,14,18-21H2,1-2H3,(H,38,40)/t23-/m0/s1.
What are the key properties of 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 636.72 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158929240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).