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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone

C34H35F3N8O3 — CID 160934977

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-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 160934977) has the molecular formula C34H35F3N8O3 and a molecular weight of 660.70 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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 160934977
• Molecular Formula: C34H35F3N8O3
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.28
• IUPAC Name: 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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CC[C@H]1CN(C(=O)Cc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(-c5noc(C)n5)cc34)cnc21
• InChI: InChI=1S/C34H35F3N8O3/c1-3-22-18-45(30(46)13-21-4-5-23(27(12-21)34(35,36)37)17-44-10-8-38-9-11-44)19-24-14-25(16-40-31(22)24)47-29-6-7-39-32-26(29)15-28(42-32)33-41-20(2)48-43-33/h4-7,12,14-16,22,38H,3,8-11,13,17-19H2,1-2H3,(H,39,42)/t22-/m0/s1
• InChIKey: STTKEIXSEYQKAV-QFIPXVFZSA-N
• XLogP: 5.61
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone (CID 160934977) 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-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone is CC[C@H]1CN(C(=O)Cc2ccc(CN3CCNCC3)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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is STTKEIXSEYQKAV-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H35F3N8O3/c1-3-22-18-45(30(46)13-21-4-5-23(27(12-21)34(35,36)37)17-44-10-8-38-9-11-44)19-24-14-25(16-40-31(22)24)47-29-6-7-39-32-26(29)15-28(42-32)33-41-20(2)48-43-33/h4-7,12,14-16,22,38H,3,8-11,13,17-19H2,1-2H3,(H,39,42)/t22-/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-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 660.70 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160934977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).