2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone

C34H31ClFN5O2 — CID 153084213

About 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone

2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone (PubChem CID 153084213) has the molecular formula C34H31ClFN5O2 and a molecular weight of 596.11 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone
• PubChem CID: 153084213
• Molecular Formula: C34H31ClFN5O2
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.22
• IUPAC Name: 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone
• SMILES: CCc1cn(CC(=O)N2NCCC2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H31ClFN5O2/c1-3-22-19-40(30-12-11-23(15-28(22)30)25-17-37-21(2)38-18-25)20-33(43)41-31(13-14-39-41)32(42)16-24-7-6-9-27(34(24)36)26-8-4-5-10-29(26)35/h4-12,15,17-19,31,39H,3,13-14,16,20H2,1-2H3
• InChIKey: VNWKJNRKQIJGNW-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone?

The IUPAC name of 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone (CID 153084213) is 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone.

What is the SMILES notation for 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone?

The canonical SMILES for 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone is CCc1cn(CC(=O)N2NCCC2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone?

The InChIKey is VNWKJNRKQIJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN5O2/c1-3-22-19-40(30-12-11-23(15-28(22)30)25-17-37-21(2)38-18-25)20-33(43)41-31(13-14-39-41)32(42)16-24-7-6-9-27(34(24)36)26-8-4-5-10-29(26)35/h4-12,15,17-19,31,39H,3,13-14,16,20H2,1-2H3.

What are the key properties of 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone?

2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone has a molecular weight of 596.11 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone is sourced from PubChem (CID 153084213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).