4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile

C34H32ClFN4O4 — CID 154733001

About 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile

4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile (PubChem CID 154733001) has the molecular formula C34H32ClFN4O4 and a molecular weight of 615.11 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile
• PubChem CID: 154733001
• Molecular Formula: C34H32ClFN4O4
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.21
• IUPAC Name: 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile
• SMILES: CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)c1cn(C)cn1
• InChI: InChI=1S/C34H32ClFN4O4/c1-3-33(43,29-18-39(2)21-38-29)25-14-27-30(28(36)15-25)34(24-8-10-26(35)11-9-24,44-20-32(19-41)12-13-32)40(31(27)42)17-23-6-4-22(16-37)5-7-23/h4-11,14-15,18,21,41,43H,3,12-13,17,19-20H2,1-2H3/t33-,34+/m0/s1
• InChIKey: ZOWAIYZZMIRJLG-SZAHLOSFSA-N
• XLogP: 5.38
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile?

The IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile (CID 154733001) is 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile is CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)c1cn(C)cn1.

What is the InChIKey of 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile?

The InChIKey is ZOWAIYZZMIRJLG-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H32ClFN4O4/c1-3-33(43,29-18-39(2)21-38-29)25-14-27-30(28(36)15-25)34(24-8-10-26(35)11-9-24,44-20-32(19-41)12-13-32)40(31(27)42)17-23-6-4-22(16-37)5-7-23/h4-11,14-15,18,21,41,43H,3,12-13,17,19-20H2,1-2H3/t33-,34+/m0/s1.

What are the key properties of 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile?

4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile has a molecular weight of 615.11 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 154733001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).