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

C25H22BrN7O3S — CID 126643251

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

(2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide (PubChem CID 126643251) has the molecular formula C25H22BrN7O3S and a molecular weight of 580.47 g/mol. Its IUPAC name is (2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide
• PubChem CID: 126643251
• Molecular Formula: C25H22BrN7O3S
• Molecular Weight: 580.47 g/mol
• Exact Mass: 579.07
• IUPAC Name: (2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C25H22BrN7O3S/c1-14(34)23-18-10-16(17-11-27-15(2)28-12-17)6-7-19(18)33(31-23)13-22(35)32-8-9-37-25(32)24(36)30-21-5-3-4-20(26)29-21/h3-7,10-12,25H,8-9,13H2,1-2H3,(H,29,30,36)/t25-/m0/s1
• InChIKey: AHLPLZWCOYIMBY-VWLOTQADSA-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 (2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide?

The IUPAC name of (2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide (CID 126643251) is (2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide.

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

The canonical SMILES for (2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is AHLPLZWCOYIMBY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22BrN7O3S/c1-14(34)23-18-10-16(17-11-27-15(2)28-12-17)6-7-19(18)33(31-23)13-22(35)32-8-9-37-25(32)24(36)30-21-5-3-4-20(26)29-21/h3-7,10-12,25H,8-9,13H2,1-2H3,(H,29,30,36)/t25-/m0/s1.

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

(2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-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 (2S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 126643251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).