1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C30H34F4N6O2 — CID 159771997

About 1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159771997) has the molecular formula C30H34F4N6O2 and a molecular weight of 586.63 g/mol. Its IUPAC name is 1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-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-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159771997
• Molecular Formula: C30H34F4N6O2
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.27
• IUPAC Name: 1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5cc(N)ncc5F)cnc4C(C)C3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H34F4N6O2/c1-3-38-6-8-39(9-7-38)17-21-5-4-20(10-24(21)30(32,33)34)11-28(41)40-16-19(2)29-22(18-40)12-23(14-37-29)42-26-13-27(35)36-15-25(26)31/h4-5,10,12-15,19H,3,6-9,11,16-18H2,1-2H3,(H2,35,36)
• InChIKey: NGFSIODVEXLYST-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-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-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 159771997) is 1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-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-amino-5-fluoro-4-pyridinyl)oxy]-8-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-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5cc(N)ncc5F)cnc4C(C)C3)cc2C(F)(F)F)CC1.

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

The InChIKey is NGFSIODVEXLYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N6O2/c1-3-38-6-8-39(9-7-38)17-21-5-4-20(10-24(21)30(32,33)34)11-28(41)40-16-19(2)29-22(18-40)12-23(14-37-29)42-26-13-27(35)36-15-25(26)31/h4-5,10,12-15,19H,3,6-9,11,16-18H2,1-2H3,(H2,35,36).

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

1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-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 586.63 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-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 159771997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).