2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

C32H30ClFN6O4 — CID 137498025

About 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 137498025) has the molecular formula C32H30ClFN6O4 and a molecular weight of 617.08 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
• PubChem CID: 137498025
• Molecular Formula: C32H30ClFN6O4
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.20
• IUPAC Name: 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
• SMILES: CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCC1CC(O)C1)c1ccc(Cl)cc1)c1cn(C)cn1
• InChI: InChI=1S/C32H30ClFN6O4/c1-3-31(43,27-15-39(2)18-38-27)22-10-25-29(26(34)11-22)32(21-4-6-23(33)7-5-21,44-17-19-8-24(41)9-19)40(30(25)42)16-28-36-13-20(12-35)14-37-28/h4-7,10-11,13-15,18-19,24,41,43H,3,8-9,16-17H2,1-2H3/t19?,24?,31?,32-/m1/s1
• InChIKey: MJOFBBXOLFSTBN-JILGPRMESA-N
• XLogP: 4.16
• TPSA: 137.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (CID 137498025) is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCC1CC(O)C1)c1ccc(Cl)cc1)c1cn(C)cn1.

What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?

The InChIKey is MJOFBBXOLFSTBN-JILGPRMESA-N. The full InChI is InChI=1S/C32H30ClFN6O4/c1-3-31(43,27-15-39(2)18-38-27)22-10-25-29(26(34)11-22)32(21-4-6-23(33)7-5-21,44-17-19-8-24(41)9-19)40(30(25)42)16-28-36-13-20(12-35)14-37-28/h4-7,10-11,13-15,18-19,24,41,43H,3,8-9,16-17H2,1-2H3/t19?,24?,31?,32-/m1/s1.

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

2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 617.08 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 137498025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).