1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone

C36H31ClF2N4O4 — CID 147223920

About 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone

1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone (PubChem CID 147223920) has the molecular formula C36H31ClF2N4O4 and a molecular weight of 657.12 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone
• PubChem CID: 147223920
• Molecular Formula: C36H31ClF2N4O4
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.20
• IUPAC Name: 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone
• SMILES: COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F
• InChI: InChI=1S/C36H31ClF2N4O4/c1-20(44)29-18-42(31-14-34(47-3)27(13-28(29)31)23-15-40-21(2)41-16-23)19-35(46)43-17-24(38)12-32(43)33(45)11-22-7-6-9-26(36(22)39)25-8-4-5-10-30(25)37/h4-10,13-16,18,24,32H,11-12,17,19H2,1-3H3/t24-,32+/m1/s1
• InChIKey: CHPMAVUNIFSMDZ-QNLPTKCRSA-N
• XLogP: 6.83
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone?

The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone (CID 147223920) is 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone?

The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone is COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F.

What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone?

The InChIKey is CHPMAVUNIFSMDZ-QNLPTKCRSA-N. The full InChI is InChI=1S/C36H31ClF2N4O4/c1-20(44)29-18-42(31-14-34(47-3)27(13-28(29)31)23-15-40-21(2)41-16-23)19-35(46)43-17-24(38)12-32(43)33(45)11-22-7-6-9-26(36(22)39)25-8-4-5-10-30(25)37/h4-10,13-16,18,24,32H,11-12,17,19H2,1-3H3/t24-,32+/m1/s1.

What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone?

1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone has a molecular weight of 657.12 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone is sourced from PubChem (CID 147223920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).