5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

C33H50FN9O4S — CID 166150833

About 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (PubChem CID 166150833) has the molecular formula C33H50FN9O4S and a molecular weight of 687.89 g/mol. Its IUPAC name is 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
• PubChem CID: 166150833
• Molecular Formula: C33H50FN9O4S
• Molecular Weight: 687.89 g/mol
• Exact Mass: 687.37
• IUPAC Name: 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCNCC4)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C33H50FN9O4S/c1-24(2)43(25(3)4)32(44)28-19-27(34)5-6-29(28)47-31-30(36-23-37-38-31)40-21-33(22-40)9-15-39(16-10-33)20-26-7-13-41(14-8-26)48(45,46)42-17-11-35-12-18-42/h5-6,19,23-26,35H,7-18,20-22H2,1-4H3
• InChIKey: ISCVAZIKGIIWRI-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 127.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.89
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (CID 166150833) is 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCNCC4)CC3)CC2)C1)C(C)C.

What is the InChIKey of 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

The InChIKey is ISCVAZIKGIIWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50FN9O4S/c1-24(2)43(25(3)4)32(44)28-19-27(34)5-6-29(28)47-31-30(36-23-37-38-31)40-21-33(22-40)9-15-39(16-10-33)20-26-7-13-41(14-8-26)48(45,46)42-17-11-35-12-18-42/h5-6,19,23-26,35H,7-18,20-22H2,1-4H3.

What are the key properties of 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide has a molecular weight of 687.89 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166150833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).