2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride

C33H50ClFN8O4S — CID 171059713

About 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride

2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride (PubChem CID 171059713) has the molecular formula C33H50ClFN8O4S and a molecular weight of 709.33 g/mol. Its IUPAC name is 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
• PubChem CID: 171059713
• Molecular Formula: C33H50ClFN8O4S
• Molecular Weight: 709.33 g/mol
• Exact Mass: 708.33
• IUPAC Name: 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)NC4CNC4)CC3)CC2)C1)C(C)C.Cl
• InChI: InChI=1S/C33H49FN8O4S.ClH/c1-23(2)42(24(3)4)32(43)28-15-26(34)5-6-29(28)46-30-18-36-22-37-31(30)40-20-33(21-40)9-13-39(14-10-33)19-25-7-11-41(12-8-25)47(44,45)38-27-16-35-17-27;/h5-6,15,18,22-25,27,35,38H,7-14,16-17,19-21H2,1-4H3;1H
• InChIKey: PGRPNPVPVYNAJW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.33
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?

The IUPAC name of 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride (CID 171059713) is 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?

The canonical SMILES for 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)NC4CNC4)CC3)CC2)C1)C(C)C.Cl.

What is the InChIKey of 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?

The InChIKey is PGRPNPVPVYNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49FN8O4S.ClH/c1-23(2)42(24(3)4)32(43)28-15-26(34)5-6-29(28)46-30-18-36-22-37-31(30)40-20-33(21-40)9-13-39(14-10-33)19-25-7-11-41(12-8-25)47(44,45)38-27-16-35-17-27;/h5-6,15,18,22-25,27,35,38H,7-14,16-17,19-21H2,1-4H3;1H.

What are the key properties of 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?

2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride has a molecular weight of 709.33 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 171059713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).