1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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

C34H36F4N6O4 — CID 161271358

About 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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

1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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 (PubChem CID 161271358) has the molecular formula C34H36F4N6O4 and a molecular weight of 668.69 g/mol. Its IUPAC name is 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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.

Molecular Properties

• Compound Name: 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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
• PubChem CID: 161271358
• Molecular Formula: C34H36F4N6O4
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.27
• IUPAC Name: 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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
• SMILES: C[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3c(F)cnc4[nH]c(C5(O)COC5)cc34)cnc21
• InChI: InChI=1S/C34H36F4N6O4/c1-20-15-44(29(45)10-21-3-4-22(26(9-21)34(36,37)38)16-43-7-5-42(2)6-8-43)17-23-11-24(13-39-30(20)23)48-31-25-12-28(33(46)18-47-19-33)41-32(25)40-14-27(31)35/h3-4,9,11-14,20,46H,5-8,10,15-19H2,1-2H3,(H,40,41)/t20-/m0/s1
• InChIKey: VDVZANOIYKQMBX-FQEVSTJZSA-N
• XLogP: 4.56
• TPSA: 107.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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?

The IUPAC name of 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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 161271358) is 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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.

What is the SMILES notation for 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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?

The canonical SMILES for 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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 is C[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3c(F)cnc4[nH]c(C5(O)COC5)cc34)cnc21.

What is the InChIKey of 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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?

The InChIKey is VDVZANOIYKQMBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H36F4N6O4/c1-20-15-44(29(45)10-21-3-4-22(26(9-21)34(36,37)38)16-43-7-5-42(2)6-8-43)17-23-11-24(13-39-30(20)23)48-31-25-12-28(33(46)18-47-19-33)41-32(25)40-14-27(31)35/h3-4,9,11-14,20,46H,5-8,10,15-19H2,1-2H3,(H,40,41)/t20-/m0/s1.

What are the key properties of 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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?

1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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 has a molecular weight of 668.69 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-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 is sourced from PubChem (CID 161271358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).