(2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

C₂₂H₂₆F₂N₄O₄ — CID 171322081

About (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

(2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (PubChem CID 171322081) has the molecular formula C₂₂H₂₆F₂N₄O₄ and a molecular weight of 448.47 g/mol. Its IUPAC name is (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.

Molecular Properties

• Compound Name: (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
• PubChem CID: 171322081
• Molecular Formula: C₂₂H₂₆F₂N₄O₄
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.19
• IUPAC Name: (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
• SMILES: CCC[C@@H]1N(C(=O)Cn2nc(C(F)F)cc2C)CC[C@]12C(=O)Nc1ccccc12.O=CO
• InChI: InChI=1S/C21H24F2N4O2.CH2O2/c1-3-6-17-21(14-7-4-5-8-15(14)24-20(21)29)9-10-26(17)18(28)12-27-13(2)11-16(25-27)19(22)23;2-1-3/h4-5,7-8,11,17,19H,3,6,9-10,12H2,1-2H3,(H,24,29);1H,(H,2,3)/t17-,21+;/m0./s1
• InChIKey: KLSHGKPHTKUNIO-CQVJSGDESA-N
• XLogP: 3.12
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The IUPAC name of (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (CID 171322081) is (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.

What is the SMILES notation for (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The canonical SMILES for (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is CCC[C@@H]1N(C(=O)Cn2nc(C(F)F)cc2C)CC[C@]12C(=O)Nc1ccccc12.O=CO.

What is the InChIKey of (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

The InChIKey is KLSHGKPHTKUNIO-CQVJSGDESA-N. The full InChI is InChI=1S/C21H24F2N4O2.CH2O2/c1-3-6-17-21(14-7-4-5-8-15(14)24-20(21)29)9-10-26(17)18(28)12-27-13(2)11-16(25-27)19(22)23;2-1-3/h4-5,7-8,11,17,19H,3,6,9-10,12H2,1-2H3,(H,24,29);1H,(H,2,3)/t17-,21+;/m0./s1.

What are the key properties of (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?

(2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid has a molecular weight of 448.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-1'-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is sourced from PubChem (CID 171322081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171322081 — identifiers, structure, computed properties (public domain)

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