5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid

C41H49ClF3N5O9 — CID 171724409

About 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid

5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid (PubChem CID 171724409) has the molecular formula C41H49ClF3N5O9 and a molecular weight of 848.32 g/mol. Its IUPAC name is 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid
• PubChem CID: 171724409
• Molecular Formula: C41H49ClF3N5O9
• Molecular Weight: 848.32 g/mol
• Exact Mass: 847.32
• IUPAC Name: 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid
• SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(c2nc(C(F)(F)OCCCCC(=O)O)nc3c2oc2ccccc23)C1
• InChI: InChI=1S/C41H49ClF3N5O9/c1-23-21-49(37(54)59-39(5,6)7)16-15-40(23,43)27-18-24(42)20-46-34(27)56-25-19-28(35(53)58-38(2,3)4)50(22-25)33-32-31(26-12-8-9-13-29(26)57-32)47-36(48-33)41(44,45)55-17-11-10-14-30(51)52/h8-9,12-13,18,20,23,25,28H,10-11,14-17,19,21-22H2,1-7H3,(H,51,52)/t23-,25-,28-,40+/m0/s1
• InChIKey: JHKPNZUWMHJEJR-ZSBRDNJQSA-N
• XLogP: 8.55
• TPSA: 166.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.32
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid?

The IUPAC name of 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid (CID 171724409) is 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid.

What is the SMILES notation for 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid?

The canonical SMILES for 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(c2nc(C(F)(F)OCCCCC(=O)O)nc3c2oc2ccccc23)C1.

What is the InChIKey of 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid?

The InChIKey is JHKPNZUWMHJEJR-ZSBRDNJQSA-N. The full InChI is InChI=1S/C41H49ClF3N5O9/c1-23-21-49(37(54)59-39(5,6)7)16-15-40(23,43)27-18-24(42)20-46-34(27)56-25-19-28(35(53)58-38(2,3)4)50(22-25)33-32-31(26-12-8-9-13-29(26)57-32)47-36(48-33)41(44,45)55-17-11-10-14-30(51)52/h8-9,12-13,18,20,23,25,28H,10-11,14-17,19,21-22H2,1-7H3,(H,51,52)/t23-,25-,28-,40+/m0/s1.

What are the key properties of 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid?

5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid has a molecular weight of 848.32 g/mol, XLogP of 8.55, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid is sourced from PubChem (CID 171724409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).