5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide

C38H53FN8O5S — CID 166150821

About 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-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-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 166150821) has the molecular formula C38H53FN8O5S and a molecular weight of 752.96 g/mol. Its IUPAC name is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-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-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide
• PubChem CID: 166150821
• Molecular Formula: C38H53FN8O5S
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.38
• IUPAC Name: 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide
• SMILES: C=CC(=O)N1C[C@@H]2CN(S(=O)(=O)N3CCC(CN4CCC5(CC4)CN(c4ncncc4Oc4ccc(F)cc4C(=O)N(C(C)C)C(C)C)C5)CC3)C[C@@H]21
• InChI: InChI=1S/C38H53FN8O5S/c1-6-35(48)46-21-29-20-45(22-32(29)46)53(50,51)44-13-9-28(10-14-44)19-42-15-11-38(12-16-42)23-43(24-38)36-34(18-40-25-41-36)52-33-8-7-30(39)17-31(33)37(49)47(26(2)3)27(4)5/h6-8,17-18,25-29,32H,1,9-16,19-24H2,2-5H3/t29-,32-/m0/s1
• InChIKey: XIMNGEVUWOUKDT-NYDCQLBNSA-N
• XLogP: 3.85
• TPSA: 122.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
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-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-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-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide (CID 166150821) is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-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-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-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-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide is C=CC(=O)N1C[C@@H]2CN(S(=O)(=O)N3CCC(CN4CCC5(CC4)CN(c4ncncc4Oc4ccc(F)cc4C(=O)N(C(C)C)C(C)C)C5)CC3)C[C@@H]21.

What is the InChIKey of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?

The InChIKey is XIMNGEVUWOUKDT-NYDCQLBNSA-N. The full InChI is InChI=1S/C38H53FN8O5S/c1-6-35(48)46-21-29-20-45(22-32(29)46)53(50,51)44-13-9-28(10-14-44)19-42-15-11-38(12-16-42)23-43(24-38)36-34(18-40-25-41-36)52-33-8-7-30(39)17-31(33)37(49)47(26(2)3)27(4)5/h6-8,17-18,25-29,32H,1,9-16,19-24H2,2-5H3/t29-,32-/m0/s1.

What are the key properties of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[7-[[1-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-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-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 752.96 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 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-[[(1R,5R)-6-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 166150821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).