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

C31H27ClFN5O4 — CID 137497981

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

6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 137497981) has the molecular formula C31H27ClFN5O4 and a molecular weight of 588.04 g/mol. Its IUPAC name is 6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 137497981
• Molecular Formula: C31H27ClFN5O4
• Molecular Weight: 588.04 g/mol
• Exact Mass: 587.17
• IUPAC Name: 6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• SMILES: Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C#N)cn2)C3(OC2CC(O)C2)c2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C31H27ClFN5O4/c1-30(41,21-15-36-37(2)16-21)20-9-26-28(27(33)10-20)31(42-25-11-24(39)12-25,19-4-6-22(32)7-5-19)38(29(26)40)17-23-8-3-18(13-34)14-35-23/h3-10,14-16,24-25,39,41H,11-12,17H2,1-2H3
• InChIKey: PLLUZPZNYWOMRY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.04
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 137497981) is 6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C#N)cn2)C3(OC2CC(O)C2)c2ccc(Cl)cc2)cn1.

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

The InChIKey is PLLUZPZNYWOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O4/c1-30(41,21-15-36-37(2)16-21)20-9-26-28(27(33)10-20)31(42-25-11-24(39)12-25,19-4-6-22(32)7-5-19)38(29(26)40)17-23-8-3-18(13-34)14-35-23/h3-10,14-16,24-25,39,41H,11-12,17H2,1-2H3.

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

6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 588.04 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 137497981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).