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

C26H22BrClFN7O3 — CID 126623286

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623286) has the molecular formula C26H22BrClFN7O3 and a molecular weight of 614.86 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126623286
• Molecular Formula: C26H22BrClFN7O3
• Molecular Weight: 614.86 g/mol
• Exact Mass: 613.06
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(Cl)cc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C26H22BrClFN7O3/c1-13(37)25-19-5-15(16-9-30-14(2)31-10-16)3-4-20(19)36(34-25)12-24(38)35-11-18(29)8-21(35)26(39)33-23-7-17(28)6-22(27)32-23/h3-7,9-10,18,21H,8,11-12H2,1-2H3,(H,32,33,39)/t18-,21+/m1/s1
• InChIKey: MPYLMWIIBCECSO-NQIIRXRSSA-N
• XLogP: 4.39
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.86
LogP ≤ 5	4.39
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,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623286) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-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-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(Cl)cc(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-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is MPYLMWIIBCECSO-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H22BrClFN7O3/c1-13(37)25-19-5-15(16-9-30-14(2)31-10-16)3-4-20(19)36(34-25)12-24(38)35-11-18(29)8-21(35)26(39)33-23-7-17(28)6-22(27)32-23/h3-7,9-10,18,21H,8,11-12H2,1-2H3,(H,32,33,39)/t18-,21+/m1/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-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 614.86 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).