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

C27H25BrFN7O4 — CID 126623361

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide (PubChem CID 126623361) has the molecular formula C27H25BrFN7O4 and a molecular weight of 610.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 126623361
• Molecular Formula: C27H25BrFN7O4
• Molecular Weight: 610.44 g/mol
• Exact Mass: 609.11
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@@](F)(CO)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C27H25BrFN7O4/c1-15(38)25-19-8-17(18-10-30-16(2)31-11-18)6-7-20(19)36(34-25)12-24(39)35-13-27(29,14-37)9-21(35)26(40)33-23-5-3-4-22(28)32-23/h3-8,10-11,21,37H,9,12-14H2,1-2H3,(H,32,33,40)/t21-,27+/m0/s1
• InChIKey: JQCRGKIFIDNXNV-KDYSTLNUSA-N
• XLogP: 3.10
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.44
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide (CID 126623361) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@@](F)(CO)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is JQCRGKIFIDNXNV-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H25BrFN7O4/c1-15(38)25-19-8-17(18-10-30-16(2)31-11-18)6-7-20(19)36(34-25)12-24(39)35-13-27(29,14-37)9-21(35)26(40)33-23-5-3-4-22(28)32-23/h3-8,10-11,21,37H,9,12-14H2,1-2H3,(H,32,33,40)/t21-,27+/m0/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 610.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).