(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide

C30H28Cl2FN7O3 — CID 139208188

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 139208188) has the molecular formula C30H28Cl2FN7O3 and a molecular weight of 624.50 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 139208188
• Molecular Formula: C30H28Cl2FN7O3
• Molecular Weight: 624.50 g/mol
• Exact Mass: 623.16
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CNNC2c2ccc(Cl)cc2Cl)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C30H28Cl2FN7O3/c1-16(41)23-14-39(26-5-2-17(8-22(23)26)18-6-7-34-35-11-18)15-28(42)40-13-20(33)10-27(40)30(43)37-25-12-36-38-29(25)21-4-3-19(31)9-24(21)32/h2-9,11,14,20,25,27,29,36,38H,10,12-13,15H2,1H3,(H,37,43)/t20-,25?,27+,29?/m1/s1
• InChIKey: GBJHDYLFCAYJDM-IVINTQQASA-N
• XLogP: 3.88
• TPSA: 121.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide (CID 139208188) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CNNC2c2ccc(Cl)cc2Cl)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is GBJHDYLFCAYJDM-IVINTQQASA-N. The full InChI is InChI=1S/C30H28Cl2FN7O3/c1-16(41)23-14-39(26-5-2-17(8-22(23)26)18-6-7-34-35-11-18)15-28(42)40-13-20(33)10-27(40)30(43)37-25-12-36-38-29(25)21-4-3-19(31)9-24(21)32/h2-9,11,14,20,25,27,29,36,38H,10,12-13,15H2,1H3,(H,37,43)/t20-,25?,27+,29?/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 624.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 139208188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).