5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide

C39H50FN7O5S — CID 166150657

About 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide

5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 166150657) has the molecular formula C39H50FN7O5S and a molecular weight of 747.94 g/mol. Its IUPAC name is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide
• PubChem CID: 166150657
• Molecular Formula: C39H50FN7O5S
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.36
• IUPAC Name: 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide
• SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)cc1
• InChI: InChI=1S/C39H50FN7O5S/c1-6-36(48)43-31-8-10-32(11-9-31)53(50,51)46-17-13-29(14-18-46)23-44-19-15-39(16-20-44)24-45(25-39)37-35(22-41-26-42-37)52-34-12-7-30(40)21-33(34)38(49)47(27(2)3)28(4)5/h6-12,21-22,26-29H,1,13-20,23-25H2,2-5H3,(H,43,48)
• InChIKey: OFWAINQANQZTJJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?

The IUPAC name of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide (CID 166150657) is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide.

What is the SMILES notation for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?

The canonical SMILES for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)cc1.

What is the InChIKey of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?

The InChIKey is OFWAINQANQZTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN7O5S/c1-6-36(48)43-31-8-10-32(11-9-31)53(50,51)46-17-13-29(14-18-46)23-44-19-15-39(16-20-44)24-45(25-39)37-35(22-41-26-42-37)52-34-12-7-30(40)21-33(34)38(49)47(27(2)3)28(4)5/h6-12,21-22,26-29H,1,13-20,23-25H2,2-5H3,(H,43,48).

What are the key properties of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?

5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 747.94 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 166150657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).