2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C27H40FN7O2 — CID 156531408

About 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 156531408) has the molecular formula C27H40FN7O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 156531408
• Molecular Formula: C27H40FN7O2
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.32
• IUPAC Name: 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@@H](CCN)C(C)C)C2)C(C)C
• InChI: InChI=1S/C27H40FN7O2/c1-6-35(19(4)5)26(36)21-13-20(28)7-8-23(21)37-25-24(30-17-31-32-25)33-12-10-27(14-33)15-34(16-27)22(9-11-29)18(2)3/h7-8,13,17-19,22H,6,9-12,14-16,29H2,1-5H3/t22-/m0/s1
• InChIKey: RQKGACYLPBOFDP-QFIPXVFZSA-N
• XLogP: 3.56
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 156531408) is 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@@H](CCN)C(C)C)C2)C(C)C.

What is the InChIKey of 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is RQKGACYLPBOFDP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H40FN7O2/c1-6-35(19(4)5)26(36)21-13-20(28)7-8-23(21)37-25-24(30-17-31-32-25)33-12-10-27(14-33)15-34(16-27)22(9-11-29)18(2)3/h7-8,13,17-19,22H,6,9-12,14-16,29H2,1-5H3/t22-/m0/s1.

What are the key properties of 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 513.66 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[(3S)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 156531408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).