methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C41H51F3N4O5S — CID 158072487

About methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 158072487) has the molecular formula C41H51F3N4O5S and a molecular weight of 768.94 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• PubChem CID: 158072487
• Molecular Formula: C41H51F3N4O5S
• Molecular Weight: 768.94 g/mol
• Exact Mass: 768.35
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• SMILES: CC#CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)c(F)c2)C1
• InChI: InChI=1S/C41H51F3N4O5S/c1-3-7-38(49)47-23-34(24-47)54(51,52)33-12-13-37(36(43)22-33)48-26-40(44,27-48)25-46-18-14-30(15-19-46)41(28-45-16-6-17-45,31-9-5-10-32(42)21-31)35-11-4-8-29(35)20-39(50)53-2/h5,9-10,12-13,21-22,29-30,34-35H,4,6,8,11,14-20,23-28H2,1-2H3/t29-,35+,41+/m1/s1
• InChIKey: FLZGPXUMAQHKNB-KRIREYNUSA-N
• XLogP: 4.84
• TPSA: 90.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.94
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 158072487) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is CC#CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)c(F)c2)C1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The InChIKey is FLZGPXUMAQHKNB-KRIREYNUSA-N. The full InChI is InChI=1S/C41H51F3N4O5S/c1-3-7-38(49)47-23-34(24-47)54(51,52)33-12-13-37(36(43)22-33)48-26-40(44,27-48)25-46-18-14-30(15-19-46)41(28-45-16-6-17-45,31-9-5-10-32(42)21-31)35-11-4-8-29(35)20-39(50)53-2/h5,9-10,12-13,21-22,29-30,34-35H,4,6,8,11,14-20,23-28H2,1-2H3/t29-,35+,41+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 768.94 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 158072487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).