8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one

C27H28FN5O2S — CID 70809177

About 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one

8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one (PubChem CID 70809177) has the molecular formula C27H28FN5O2S and a molecular weight of 505.62 g/mol. Its IUPAC name is 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one
• PubChem CID: 70809177
• Molecular Formula: C27H28FN5O2S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.19
• IUPAC Name: 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one
• SMILES: CCOC1CCN(c2ccc(Nc3nc(Nc4ccccc4S)cc4cc[nH]c(=O)c34)cc2F)CC1
• InChI: InChI=1S/C27H28FN5O2S/c1-2-35-19-10-13-33(14-11-19)22-8-7-18(16-20(22)28)30-26-25-17(9-12-29-27(25)34)15-24(32-26)31-21-5-3-4-6-23(21)36/h3-9,12,15-16,19,36H,2,10-11,13-14H2,1H3,(H,29,34)(H2,30,31,32)
• InChIKey: JMQNOGIWUOOEKK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 82.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one?

The IUPAC name of 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one (CID 70809177) is 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one.

What is the SMILES notation for 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one?

The canonical SMILES for 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one is CCOC1CCN(c2ccc(Nc3nc(Nc4ccccc4S)cc4cc[nH]c(=O)c34)cc2F)CC1.

What is the InChIKey of 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one?

The InChIKey is JMQNOGIWUOOEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2S/c1-2-35-19-10-13-33(14-11-19)22-8-7-18(16-20(22)28)30-26-25-17(9-12-29-27(25)34)15-24(32-26)31-21-5-3-4-6-23(21)36/h3-9,12,15-16,19,36H,2,10-11,13-14H2,1H3,(H,29,34)(H2,30,31,32).

What are the key properties of 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one?

8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one has a molecular weight of 505.62 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4-ethoxypiperidin-1-yl)-3-fluoroanilino]-6-(2-sulfanylanilino)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 70809177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).