6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile

C32H29ClFN5O4 — CID 137498006

About 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile

6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 137498006) has the molecular formula C32H29ClFN5O4 and a molecular weight of 602.07 g/mol. Its IUPAC name is 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 137498006
• Molecular Formula: C32H29ClFN5O4
• Molecular Weight: 602.07 g/mol
• Exact Mass: 601.19
• IUPAC Name: 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
• SMILES: CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1
• InChI: InChI=1S/C32H29ClFN5O4/c1-3-31(41,28-17-38(2)19-37-28)22-12-26-29(27(34)13-22)32(43-25-10-11-42-18-25,21-5-7-23(33)8-6-21)39(30(26)40)16-24-9-4-20(14-35)15-36-24/h4-9,12-13,15,17,19,25,41H,3,10-11,16,18H2,1-2H3/t25-,31?,32+/m0/s1
• InChIKey: XHCNIWPQGUYHCF-LOKXLOOWSA-N
• XLogP: 4.79
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.07
LogP ≤ 5	4.79
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-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 137498006) is 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile is CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1.

What is the InChIKey of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The InChIKey is XHCNIWPQGUYHCF-LOKXLOOWSA-N. The full InChI is InChI=1S/C32H29ClFN5O4/c1-3-31(41,28-17-38(2)19-37-28)22-12-26-29(27(34)13-22)32(43-25-10-11-42-18-25,21-5-7-23(33)8-6-21)39(30(26)40)16-24-9-4-20(14-35)15-36-24/h4-9,12-13,15,17,19,25,41H,3,10-11,16,18H2,1-2H3/t25-,31?,32+/m0/s1.

What are the key properties of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile?

6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 602.07 g/mol, XLogP of 4.79, 8 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-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 137498006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).