6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

C₂₉H₂₇ClFN₃O₃ — CID 142440651

About 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 142440651) has the molecular formula C₂₉H₂₇ClFN₃O₃ and a molecular weight of 520.00 g/mol. Its IUPAC name is 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 142440651
• Molecular Formula: C₂₉H₂₇ClFN₃O₃
• Molecular Weight: 520.00 g/mol
• Exact Mass: 519.17
• IUPAC Name: 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• SMILES: CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OC1CCCC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H27ClFN3O3/c1-28(2,36)20-13-24-26(25(31)14-20)29(37-23-5-3-4-6-23,19-8-10-21(30)11-9-19)34(27(24)35)17-22-12-7-18(15-32)16-33-22/h7-14,16,23,36H,3-6,17H2,1-2H3/t29-/m1/s1
• InChIKey: FLAJOZJUFGNSTM-GDLZYMKVSA-N
• XLogP: 5.79
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.00
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 142440651) is 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OC1CCCC1)c1ccc(Cl)cc1.

What is the InChIKey of 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The InChIKey is FLAJOZJUFGNSTM-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c1-28(2,36)20-13-24-26(25(31)14-20)29(37-23-5-3-4-6-23,19-8-10-21(30)11-9-19)34(27(24)35)17-22-12-7-18(15-32)16-33-22/h7-14,16,23,36H,3-6,17H2,1-2H3/t29-/m1/s1.

What are the key properties of 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 520.00 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 142440651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142440651 — identifiers, structure, computed properties (public domain)

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