2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane

C41H57FN8O4 — CID 176925389

About 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane

2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane (PubChem CID 176925389) has the molecular formula C41H57FN8O4 and a molecular weight of 744.96 g/mol. Its IUPAC name is 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane.

Molecular Properties

• Compound Name: 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane
• PubChem CID: 176925389
• Molecular Formula: C41H57FN8O4
• Molecular Weight: 744.96 g/mol
• Exact Mass: 744.45
• IUPAC Name: 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane
• SMILES: CC.CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC(C)(NC(C)=O)C3)CC4)C2)C1)C(C)C
• InChI: InChI=1S/C39H51FN8O4.C2H6/c1-6-48(26(2)3)37(50)30-16-28(40)8-9-33(30)52-35-19-41-25-43-36(35)47-23-39(24-47)17-29(18-39)51-34-10-12-42-32-11-15-45(20-31(32)34)13-7-14-46-21-38(5,22-46)44-27(4)49;1-2/h8-10,12,16,19,25-26,29H,6-7,11,13-15,17-18,20-24H2,1-5H3,(H,44,49);1-2H3
• InChIKey: AYKCHFCKFFYZQA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 116.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.96
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane?

The IUPAC name of 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane (CID 176925389) is 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane.

What is the SMILES notation for 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane?

The canonical SMILES for 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane is CC.CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC(C)(NC(C)=O)C3)CC4)C2)C1)C(C)C.

What is the InChIKey of 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane?

The InChIKey is AYKCHFCKFFYZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN8O4.C2H6/c1-6-48(26(2)3)37(50)30-16-28(40)8-9-33(30)52-35-19-41-25-43-36(35)47-23-39(24-47)17-29(18-39)51-34-10-12-42-32-11-15-45(20-31(32)34)13-7-14-46-21-38(5,22-46)44-27(4)49;1-2/h8-10,12,16,19,25-26,29H,6-7,11,13-15,17-18,20-24H2,1-5H3,(H,44,49);1-2H3.

What are the key properties of 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane?

2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane has a molecular weight of 744.96 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane is sourced from PubChem (CID 176925389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).