2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid

C36H39ClF2N2O8 — CID 166749189

About 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid

2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid (PubChem CID 166749189) has the molecular formula C36H39ClF2N2O8 and a molecular weight of 701.16 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid
• PubChem CID: 166749189
• Molecular Formula: C36H39ClF2N2O8
• Molecular Weight: 701.16 g/mol
• Exact Mass: 700.24
• IUPAC Name: 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC1[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2nc(OCCOC3CCCCO3)c(F)cc2C(=O)O)O1
• InChI: InChI=1S/C36H39ClF2N2O8/c1-35(2,3)49-34(44)41-14-9-12-27(41)36(21-10-5-4-6-11-21)20-23-26(48-36)19-24(38)30(37)29(23)31-22(33(42)43)18-25(39)32(40-31)47-17-16-46-28-13-7-8-15-45-28/h4-6,10-11,18-19,27-28H,7-9,12-17,20H2,1-3H3,(H,42,43)/t27?,28?,36-/m0/s1
• InChIKey: NIHBODPMFCYRQG-HMQGUDDPSA-N
• XLogP: 7.53
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.16
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid?

The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid (CID 166749189) is 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2nc(OCCOC3CCCCO3)c(F)cc2C(=O)O)O1.

What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid?

The InChIKey is NIHBODPMFCYRQG-HMQGUDDPSA-N. The full InChI is InChI=1S/C36H39ClF2N2O8/c1-35(2,3)49-34(44)41-14-9-12-27(41)36(21-10-5-4-6-11-21)20-23-26(48-36)19-24(38)30(37)29(23)31-22(33(42)43)18-25(39)32(40-31)47-17-16-46-28-13-7-8-15-45-28/h4-6,10-11,18-19,27-28H,7-9,12-17,20H2,1-3H3,(H,42,43)/t27?,28?,36-/m0/s1.

What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid?

2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid has a molecular weight of 701.16 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 166749189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).