(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one

C32H33Cl2FN4O4 — CID 175309472

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one (PubChem CID 175309472) has the molecular formula C32H33Cl2FN4O4 and a molecular weight of 627.54 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
• PubChem CID: 175309472
• Molecular Formula: C32H33Cl2FN4O4
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.19
• IUPAC Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
• SMILES: CN1CCC([C@](C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ncc(Cl)cn2)[C@@]3(O[C@H]2CCC(=O)C2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C32H33Cl2FN4O4/c1-31(42,19-9-11-38(2)12-10-19)21-13-26-29(27(35)14-21)32(20-3-5-22(33)6-4-20,43-25-8-7-24(40)15-25)39(30(26)41)18-28-36-16-23(34)17-37-28/h3-6,13-14,16-17,19,25,42H,7-12,15,18H2,1-2H3/t25-,31-,32+/m0/s1
• InChIKey: IHRPYRSKRMNNJG-FWGANANOSA-N
• XLogP: 5.47
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one (CID 175309472) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one is CN1CCC([C@](C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ncc(Cl)cn2)[C@@]3(O[C@H]2CCC(=O)C2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one?

The InChIKey is IHRPYRSKRMNNJG-FWGANANOSA-N. The full InChI is InChI=1S/C32H33Cl2FN4O4/c1-31(42,19-9-11-38(2)12-10-19)21-13-26-29(27(35)14-21)32(20-3-5-22(33)6-4-20,43-25-8-7-24(40)15-25)39(30(26)41)18-28-36-16-23(34)17-37-28/h3-6,13-14,16-17,19,25,42H,7-12,15,18H2,1-2H3/t25-,31-,32+/m0/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one?

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one has a molecular weight of 627.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one is sourced from PubChem (CID 175309472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).