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

C41H47F4N7O3 — CID 158264399

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

1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158264399) has the molecular formula C41H47F4N7O3 and a molecular weight of 761.87 g/mol. Its IUPAC name is 1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158264399
• Molecular Formula: C41H47F4N7O3
• Molecular Weight: 761.87 g/mol
• Exact Mass: 761.37
• IUPAC Name: 1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CCC1CN(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)C(C)c2cc(Oc3c(F)cnc4[nH]c(C5=CCN(C(C)=O)CC5)cc34)cnc21
• InChI: InChI=1S/C41H47F4N7O3/c1-5-28-24-52(37(54)18-27-7-8-30(34(17-27)41(43,44)45)23-50-15-13-49(6-2)14-16-50)25(3)32-19-31(21-46-38(28)32)55-39-33-20-36(48-40(33)47-22-35(39)42)29-9-11-51(12-10-29)26(4)53/h7-9,17,19-22,25,28H,5-6,10-16,18,23-24H2,1-4H3,(H,47,48)
• InChIKey: GIGIAXBRHWOUTB-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 97.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-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-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 158264399) is 1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-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-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-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-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CCC1CN(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)C(C)c2cc(Oc3c(F)cnc4[nH]c(C5=CCN(C(C)=O)CC5)cc34)cnc21.

What is the InChIKey of 1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is GIGIAXBRHWOUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F4N7O3/c1-5-28-24-52(37(54)18-27-7-8-30(34(17-27)41(43,44)45)23-50-15-13-49(6-2)14-16-50)25(3)32-19-31(21-46-38(28)32)55-39-33-20-36(48-40(33)47-22-35(39)42)29-9-11-51(12-10-29)26(4)53/h7-9,17,19-22,25,28H,5-6,10-16,18,23-24H2,1-4H3,(H,47,48).

What are the key properties of 1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-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 761.87 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-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 158264399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).