(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid

C23H24F4N2O6 — CID 156872655

About (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid

(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid (PubChem CID 156872655) has the molecular formula C23H24F4N2O6 and a molecular weight of 500.45 g/mol. Its IUPAC name is (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid
• PubChem CID: 156872655
• Molecular Formula: C23H24F4N2O6
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.16
• IUPAC Name: (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C23H24F4N2O6/c1-20(2,3)35-19(32)28-10-22(33,23(25,26)27)15-9-14-17(34-11-21(14,4)18(30)31)16(29-15)12-5-7-13(24)8-6-12/h5-9,33H,10-11H2,1-4H3,(H,28,32)(H,30,31)/t21-,22-/m0/s1
• InChIKey: WJFIFUAIDBVIRS-VXKWHMMOSA-N
• XLogP: 3.90
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid?

The IUPAC name of (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid (CID 156872655) is (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NC[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(=O)O)C(F)(F)F.

What is the InChIKey of (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid?

The InChIKey is WJFIFUAIDBVIRS-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H24F4N2O6/c1-20(2,3)35-19(32)28-10-22(33,23(25,26)27)15-9-14-17(34-11-21(14,4)18(30)31)16(29-15)12-5-7-13(24)8-6-12/h5-9,33H,10-11H2,1-4H3,(H,28,32)(H,30,31)/t21-,22-/m0/s1.

What are the key properties of (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid?

(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 500.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 156872655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).