(4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide

C25H22BrN7O3S — CID 126643129

About (4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide

(4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 126643129) has the molecular formula C25H22BrN7O3S and a molecular weight of 580.47 g/mol. Its IUPAC name is (4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 126643129
• Molecular Formula: C25H22BrN7O3S
• Molecular Weight: 580.47 g/mol
• Exact Mass: 579.07
• IUPAC Name: (4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2CSC[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C25H22BrN7O3S/c1-14(34)24-18-8-16(17-9-27-15(2)28-10-17)6-7-19(18)33(31-24)11-23(35)32-13-37-12-20(32)25(36)30-22-5-3-4-21(26)29-22/h3-10,20H,11-13H2,1-2H3,(H,29,30,36)/t20-/m0/s1
• InChIKey: ZMOPQZXDPIBLHN-FQEVSTJZSA-N
• XLogP: 3.70
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide (CID 126643129) is (4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for (4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide is CC(=O)c1nn(CC(=O)N2CSC[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is ZMOPQZXDPIBLHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22BrN7O3S/c1-14(34)24-18-8-16(17-9-27-15(2)28-10-17)6-7-19(18)33(31-24)11-23(35)32-13-37-12-20(32)25(36)30-22-5-3-4-21(26)29-22/h3-10,20H,11-13H2,1-2H3,(H,29,30,36)/t20-/m0/s1.

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

(4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 580.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 126643129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).