2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C35H48FN9O4 — CID 177306180

About 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 177306180) has the molecular formula C35H48FN9O4 and a molecular weight of 677.83 g/mol. Its IUPAC name is 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 177306180
• Molecular Formula: C35H48FN9O4
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.38
• IUPAC Name: 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CCC3CCN(c4cc(OC)c(OC)nn4)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C35H48FN9O4/c1-6-45(24(2)3)34(46)27-19-26(36)7-8-28(27)49-33-31(37-23-38-40-33)44-21-35(22-44)12-17-42(18-13-35)14-9-25-10-15-43(16-11-25)30-20-29(47-4)32(48-5)41-39-30/h7-8,19-20,23-25H,6,9-18,21-22H2,1-5H3
• InChIKey: WOJQPZDTZNFAKH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 122.17 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 177306180) is 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CCC3CCN(c4cc(OC)c(OC)nn4)CC3)CC2)C1)C(C)C.

What is the InChIKey of 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is WOJQPZDTZNFAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FN9O4/c1-6-45(24(2)3)34(46)27-19-26(36)7-8-28(27)49-33-31(37-23-38-40-33)44-21-35(22-44)12-17-42(18-13-35)14-9-25-10-15-43(16-11-25)30-20-29(47-4)32(48-5)41-39-30/h7-8,19-20,23-25H,6,9-18,21-22H2,1-5H3.

What are the key properties of 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 677.83 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 177306180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).