(2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C22H21BrFN5O4S — CID 153298841

About (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 153298841) has the molecular formula C22H21BrFN5O4S and a molecular weight of 550.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 153298841
• Molecular Formula: C22H21BrFN5O4S
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.05
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(S(C)=O)cc12
• InChI: InChI=1S/C22H21BrFN5O4S/c1-12(30)21-15-9-14(34(2)33)6-7-16(15)29(27-21)11-20(31)28-10-13(24)8-17(28)22(32)26-19-5-3-4-18(23)25-19/h3-7,9,13,17H,8,10-11H2,1-2H3,(H,25,26,32)/t13-,17+,34?/m1/s1
• InChIKey: VJSSPONIGOGXGB-QGJJWGAUSA-N
• XLogP: 2.71
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 153298841) is (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(S(C)=O)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is VJSSPONIGOGXGB-QGJJWGAUSA-N. The full InChI is InChI=1S/C22H21BrFN5O4S/c1-12(30)21-15-9-14(34(2)33)6-7-16(15)29(27-21)11-20(31)28-10-13(24)8-17(28)22(32)26-19-5-3-4-18(23)25-19/h3-7,9,13,17H,8,10-11H2,1-2H3,(H,25,26,32)/t13-,17+,34?/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 550.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 153298841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).