2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid

C25H30FN3O7 — CID 171724350

About 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid

2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid (PubChem CID 171724350) has the molecular formula C25H30FN3O7 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid
• PubChem CID: 171724350
• Molecular Formula: C25H30FN3O7
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1c1nc(CCCCOCC(=O)O)nc2c1oc1cc(F)ccc12
• InChI: InChI=1S/C25H30FN3O7/c1-25(2,3)36-24(33)17-11-15(30)12-29(17)23-22-21(16-8-7-14(26)10-18(16)35-22)27-19(28-23)6-4-5-9-34-13-20(31)32/h7-8,10,15,17,30H,4-6,9,11-13H2,1-3H3,(H,31,32)/t15-,17-/m0/s1
• InChIKey: VZVYXNWFDCPABU-RDJZCZTQSA-N
• XLogP: 3.22
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid?

The IUPAC name of 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid (CID 171724350) is 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid.

What is the SMILES notation for 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid?

The canonical SMILES for 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid is CC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1c1nc(CCCCOCC(=O)O)nc2c1oc1cc(F)ccc12.

What is the InChIKey of 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid?

The InChIKey is VZVYXNWFDCPABU-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H30FN3O7/c1-25(2,3)36-24(33)17-11-15(30)12-29(17)23-22-21(16-8-7-14(26)10-18(16)35-22)27-19(28-23)6-4-5-9-34-13-20(31)32/h7-8,10,15,17,30H,4-6,9,11-13H2,1-3H3,(H,31,32)/t15-,17-/m0/s1.

What are the key properties of 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid?

2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid has a molecular weight of 503.53 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid is sourced from PubChem (CID 171724350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).