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

C26H23BrFN7O3 — CID 126643260

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

(2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 126643260) has the molecular formula C26H23BrFN7O3 and a molecular weight of 580.42 g/mol. Its IUPAC name is (2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide
• PubChem CID: 126643260
• Molecular Formula: C26H23BrFN7O3
• Molecular Weight: 580.42 g/mol
• Exact Mass: 579.10
• IUPAC Name: (2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)[C@@H]2C[C@H](F)CN2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-22(37)21-9-18(28)12-34(21)26(38)32-24-5-3-4-23(27)31-24/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21-/m0/s1
• InChIKey: INYYBSOBIYDLKE-RXVVDRJESA-N
• XLogP: 4.38
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.42
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide (CID 126643260) is (2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide.

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

The canonical SMILES for (2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide is CC(=O)c1nn(CC(=O)[C@@H]2C[C@H](F)CN2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is INYYBSOBIYDLKE-RXVVDRJESA-N. The full InChI is InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-22(37)21-9-18(28)12-34(21)26(38)32-24-5-3-4-23(27)31-24/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21-/m0/s1.

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

(2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 580.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 126643260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).