2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane

C35H44F4N8O3 — CID 176924432

About 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane

2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane (PubChem CID 176924432) has the molecular formula C35H44F4N8O3 and a molecular weight of 700.78 g/mol. Its IUPAC name is 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane.

Molecular Properties

• Compound Name: 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane
• PubChem CID: 176924432
• Molecular Formula: C35H44F4N8O3
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.35
• IUPAC Name: 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane
• SMILES: CC.CC(C)N(CC(F)(F)F)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CC3CNC3)CC4)C2)C1
• InChI: InChI=1S/C33H38F4N8O3.C2H6/c1-20(2)45(18-33(35,36)37)31(46)24-9-22(34)3-4-27(24)48-30-29(40-19-41-42-30)44-16-32(17-44)10-23(11-32)47-28-5-7-39-26-6-8-43(15-25(26)28)14-21-12-38-13-21;1-2/h3-5,7,9,19-21,23,38H,6,8,10-18H2,1-2H3;1-2H3
• InChIKey: WHVIVIUGYRXFNA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 108.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane?

The IUPAC name of 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane (CID 176924432) is 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane.

What is the SMILES notation for 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane?

The canonical SMILES for 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane is CC.CC(C)N(CC(F)(F)F)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CC3CNC3)CC4)C2)C1.

What is the InChIKey of 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane?

The InChIKey is WHVIVIUGYRXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N8O3.C2H6/c1-20(2)45(18-33(35,36)37)31(46)24-9-22(34)3-4-27(24)48-30-29(40-19-41-42-30)44-16-32(17-44)10-23(11-32)47-28-5-7-39-26-6-8-43(15-25(26)28)14-21-12-38-13-21;1-2/h3-5,7,9,19-21,23,38H,6,8,10-18H2,1-2H3;1-2H3.

What are the key properties of 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane?

2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane has a molecular weight of 700.78 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane is sourced from PubChem (CID 176924432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).