5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

C38H54F2N8O5S — CID 166150785

About 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 166150785) has the molecular formula C38H54F2N8O5S and a molecular weight of 772.96 g/mol. Its IUPAC name is 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• PubChem CID: 166150785
• Molecular Formula: C38H54F2N8O5S
• Molecular Weight: 772.96 g/mol
• Exact Mass: 772.39
• IUPAC Name: 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• SMILES: C=C(F)C(=O)N1CCCN(S(=O)(=O)N2CCC(CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)CC1
• InChI: InChI=1S/C38H54F2N8O5S/c1-27(2)48(28(3)4)37(50)32-21-31(40)7-8-33(32)53-34-22-41-26-42-35(34)45-24-38(25-45)11-17-43(18-12-38)23-30-9-15-47(16-10-30)54(51,52)46-14-6-13-44(19-20-46)36(49)29(5)39/h7-8,21-22,26-28,30H,5-6,9-20,23-25H2,1-4H3
• InChIKey: WWUCHMYGWRFNPP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 122.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.96
LogP ≤ 5	4.54
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-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 166150785) is 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is C=C(F)C(=O)N1CCCN(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-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?

The InChIKey is WWUCHMYGWRFNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54F2N8O5S/c1-27(2)48(28(3)4)37(50)32-21-31(40)7-8-33(32)53-34-22-41-26-42-35(34)45-24-38(25-45)11-17-43(18-12-38)23-30-9-15-47(16-10-30)54(51,52)46-14-6-13-44(19-20-46)36(49)29(5)39/h7-8,21-22,26-28,30H,5-6,9-20,23-25H2,1-4H3.

What are the key properties of 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?

5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 772.96 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[7-[[1-[[4-(2-fluoroprop-2-enoyl)-1,4-diazepan-1-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166150785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).