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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCC(C)(C)OC(=O)NC[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(=O)O)C(F)(F)F
InChIInChI=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
InChIKeyWJFIFUAIDBVIRS-VXKWHMMOSA-N
MW500.45 g/mol
LogP3.90
Rot. Bonds5

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 CID156872655
Molecular FormulaC23H24F4N2O6
Molecular Weight500.45 g/mol
Exact Mass500.16
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
SMILESCC(C)(C)OC(=O)NC[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(=O)O)C(F)(F)F
InChIInChI=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
InChIKeyWJFIFUAIDBVIRS-VXKWHMMOSA-N
XLogP3.90
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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).

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