2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone

C32H28ClF2N3O3 — CID 157215402

About 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone

2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone (PubChem CID 157215402) has the molecular formula C32H28ClF2N3O3 and a molecular weight of 576.04 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone
• PubChem CID: 157215402
• Molecular Formula: C32H28ClF2N3O3
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.18
• IUPAC Name: 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone
• SMILES: COc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)cc(-c2cnc(C)nc2)c1
• InChI: InChI=1S/C32H28ClF2N3O3/c1-19-36-16-23(17-37-19)22-10-20(11-25(13-22)41-2)12-31(40)38-18-24(34)15-29(38)30(39)14-21-6-5-8-27(32(21)35)26-7-3-4-9-28(26)33/h3-11,13,16-17,24,29H,12,14-15,18H2,1-2H3/t24-,29+/m1/s1
• InChIKey: JXACQKPCFFSBKQ-GIGWZHCTSA-N
• XLogP: 6.21
• TPSA: 72.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone?

The IUPAC name of 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone (CID 157215402) is 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone.

What is the SMILES notation for 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone?

The canonical SMILES for 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone is COc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)cc(-c2cnc(C)nc2)c1.

What is the InChIKey of 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone?

The InChIKey is JXACQKPCFFSBKQ-GIGWZHCTSA-N. The full InChI is InChI=1S/C32H28ClF2N3O3/c1-19-36-16-23(17-37-19)22-10-20(11-25(13-22)41-2)12-31(40)38-18-24(34)15-29(38)30(39)14-21-6-5-8-27(32(21)35)26-7-3-4-9-28(26)33/h3-11,13,16-17,24,29H,12,14-15,18H2,1-2H3/t24-,29+/m1/s1.

What are the key properties of 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone?

2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone has a molecular weight of 576.04 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 157215402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).