6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

C27H21ClFN3O4 — CID 135282834

About 6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 135282834) has the molecular formula C27H21ClFN3O4 and a molecular weight of 505.93 g/mol. Its IUPAC name is 6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 135282834
• Molecular Formula: C27H21ClFN3O4
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.12
• IUPAC Name: 6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• SMILES: CC(=O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(OC1CC(O)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H21ClFN3O4/c1-15(33)17-8-23-25(24(29)9-17)27(36-22-10-21(34)11-22,18-3-5-19(28)6-4-18)32(26(23)35)14-20-7-2-16(12-30)13-31-20/h2-9,13,21-22,34H,10-11,14H2,1H3
• InChIKey: HGANZQODMNASHX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 135282834) is 6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is CC(=O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(OC1CC(O)C1)c1ccc(Cl)cc1.

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

The InChIKey is HGANZQODMNASHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O4/c1-15(33)17-8-23-25(24(29)9-17)27(36-22-10-21(34)11-22,18-3-5-19(28)6-4-18)32(26(23)35)14-20-7-2-16(12-30)13-31-20/h2-9,13,21-22,34H,10-11,14H2,1H3.

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

6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 505.93 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135282834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).