2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one

C31H27FN4O — CID 71555632

About 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one

2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 71555632) has the molecular formula C31H27FN4O and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one
• PubChem CID: 71555632
• Molecular Formula: C31H27FN4O
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.22
• IUPAC Name: 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one
• SMILES: Cn1ncc(-c2cccc3ccccc23)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O
• InChI: InChI=1S/C31H27FN4O/c1-35-30(29(18-34-35)28-11-5-8-21-7-2-3-10-26(21)28)22-12-13-27-23(16-22)19-36(31(27)37)25(17-33)15-20-6-4-9-24(32)14-20/h2-14,16,18,25H,15,17,19,33H2,1H3/t25-/m0/s1
• InChIKey: KGTXWBMUABEKMI-VWLOTQADSA-N
• XLogP: 5.57
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one (CID 71555632) is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one is Cn1ncc(-c2cccc3ccccc23)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O.

What is the InChIKey of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one?

The InChIKey is KGTXWBMUABEKMI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H27FN4O/c1-35-30(29(18-34-35)28-11-5-8-21-7-2-3-10-26(21)28)22-12-13-27-23(16-22)19-36(31(27)37)25(17-33)15-20-6-4-9-24(32)14-20/h2-14,16,18,25H,15,17,19,33H2,1H3/t25-/m0/s1.

What are the key properties of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one?

2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 490.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 71555632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).