6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile

C32H24ClF4N5O4 — CID 175309514

About 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile

6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 175309514) has the molecular formula C32H24ClF4N5O4 and a molecular weight of 654.02 g/mol. Its IUPAC name is 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 175309514
• Molecular Formula: C32H24ClF4N5O4
• Molecular Weight: 654.02 g/mol
• Exact Mass: 653.15
• IUPAC Name: 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile
• SMILES: Cn1cc([C@@](O)(c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C#N)cn2)[C@@]3(O[C@H]2CCC(=O)C2)c2ccc(Cl)cc2)C(F)(F)F)cn1
• InChI: InChI=1S/C32H24ClF4N5O4/c1-41-16-21(15-40-41)30(45,32(35,36)37)20-10-26-28(27(34)11-20)31(19-3-5-22(33)6-4-19,46-25-9-8-24(43)12-25)42(29(26)44)17-23-7-2-18(13-38)14-39-23/h2-7,10-11,14-16,25,45H,8-9,12,17H2,1H3/t25-,30-,31+/m0/s1
• InChIKey: YAQWOWDWRVIAGQ-LGXAAPQCSA-N
• XLogP: 5.27
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.02
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 175309514) is 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile is Cn1cc([C@@](O)(c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C#N)cn2)[C@@]3(O[C@H]2CCC(=O)C2)c2ccc(Cl)cc2)C(F)(F)F)cn1.

What is the InChIKey of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile?

The InChIKey is YAQWOWDWRVIAGQ-LGXAAPQCSA-N. The full InChI is InChI=1S/C32H24ClF4N5O4/c1-41-16-21(15-40-41)30(45,32(35,36)37)20-10-26-28(27(34)11-20)31(19-3-5-22(33)6-4-19,46-25-9-8-24(43)12-25)42(29(26)44)17-23-7-2-18(13-38)14-39-23/h2-7,10-11,14-16,25,45H,8-9,12,17H2,1H3/t25-,30-,31+/m0/s1.

What are the key properties of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile?

6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 654.02 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175309514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).